2-[(Z)-2-amino-2-cyclopropylethenyl]-4,6-dimethylaniline;(Z)-N-[2-[6-(2,3-dichloro-4-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]ethyl]prop-1-en-1-amine;ethane;ethynamine

C38H54Cl2FN5O — CID 169234028

IUPAC2-[(Z)-2-amino-2-cyclopropylethenyl]-4,6-dimethylaniline;(Z)-N-[2-[6-(2,3-dichloro-4-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]ethyl]prop-1-en-1-amine;ethane;ethynamine
SMILESC#CN.C/C=C\NCCc1cc(C)c(OCC)c(-c2ccc(F)c(Cl)c2Cl)n1.CC.CC.Cc1cc(C)c(N)c(/C=C(\N)C2CC2)c1
InChIInChI=1S/C19H21Cl2FN2O.C13H18N2.C2H3N.2C2H6/c1-4-9-23-10-8-13-11-12(3)19(25-5-2)18(24-13)14-6-7-15(22)17(21)16(14)20;1-8-5-9(2)13(15)11(6-8)7-12(14)10-3-4-10;1-2-3;2*1-2/h4,6-7,9,11,23H,5,8,10H2,1-3H3;5-7,10H,3-4,14-15H2,1-2H3;1H,3H2;2*1-2H3/b9-4-;12-7-;;;
InChIKeyMECCACLZVLYOTQ-GHKKJUCESA-N
MW686.79 g/mol
LogP9.75
Rot. Bonds9

About 2-[(Z)-2-amino-2-cyclopropylethenyl]-4,6-dimethylaniline;(Z)-N-[2-[6-(2,3-dichloro-4-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]ethyl]prop-1-en-1-amine;ethane;ethynamine

2-[(Z)-2-amino-2-cyclopropylethenyl]-4,6-dimethylaniline;(Z)-N-[2-[6-(2,3-dichloro-4-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]ethyl]prop-1-en-1-amine;ethane;ethynamine (PubChem CID 169234028) has the molecular formula C38H54Cl2FN5O and a molecular weight of 686.79 g/mol. Its IUPAC name is 2-[(Z)-2-amino-2-cyclopropylethenyl]-4,6-dimethylaniline;(Z)-N-[2-[6-(2,3-dichloro-4-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]ethyl]prop-1-en-1-amine;ethane;ethynamine.

Molecular Properties

Compound Name2-[(Z)-2-amino-2-cyclopropylethenyl]-4,6-dimethylaniline;(Z)-N-[2-[6-(2,3-dichloro-4-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]ethyl]prop-1-en-1-amine;ethane;ethynamine
PubChem CID169234028
Molecular FormulaC38H54Cl2FN5O
Molecular Weight686.79 g/mol
Exact Mass685.37
IUPAC Name2-[(Z)-2-amino-2-cyclopropylethenyl]-4,6-dimethylaniline;(Z)-N-[2-[6-(2,3-dichloro-4-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]ethyl]prop-1-en-1-amine;ethane;ethynamine
SMILESC#CN.C/C=C\NCCc1cc(C)c(OCC)c(-c2ccc(F)c(Cl)c2Cl)n1.CC.CC.Cc1cc(C)c(N)c(/C=C(\N)C2CC2)c1
InChIInChI=1S/C19H21Cl2FN2O.C13H18N2.C2H3N.2C2H6/c1-4-9-23-10-8-13-11-12(3)19(25-5-2)18(24-13)14-6-7-15(22)17(21)16(14)20;1-8-5-9(2)13(15)11(6-8)7-12(14)10-3-4-10;1-2-3;2*1-2/h4,6-7,9,11,23H,5,8,10H2,1-3H3;5-7,10H,3-4,14-15H2,1-2H3;1H,3H2;2*1-2H3/b9-4-;12-7-;;;
InChIKeyMECCACLZVLYOTQ-GHKKJUCESA-N
XLogP9.75
TPSA112.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.79
LogP ≤ 59.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(Z)-2-amino-2-cyclopropylethenyl]-4,6-dimethylaniline;(Z)-N-[2-[6-(2,3-dichloro-4-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]ethyl]prop-1-en-1-amine;ethane;ethynamine with MolForge

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Related Compounds

2-[2-[3-[(2-Chloro-6-fluorophenyl)methoxy]-2-pyridinyl]-4-methylphenyl]guanidine
CID 140376583
4-[2-[6-(3-chloro-4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-cyclopropylethyl]-2-methoxy-6-(methyliminomethyl)aniline;(Z)-prop-1-en-1-amine
CID 156809919
6-[2-[1-[4-(Butan-2-ylideneamino)-3-methylphenyl]ethenylamino]-1-phenylethyl]-2-(2,3-dichloro-4-fluorophenyl)-4-[1-(methylamino)propan-2-yl]pyridin-3-ol
CID 169233872
2-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-6-chloro-4-methylaniline;N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]formamide;formaldehyde;methanamine
CID 169241034
N-[2-cyclopropyl-2-[6-(3,4-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]propa-1,2-dien-1-amine;2,4-dimethyl-6-(methyliminomethyl)aniline;ethane
CID 176535424
2-[6-(2-chloro-3,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(1-fluorocyclopropyl)-N-methylethanamine
CID 164910693
2-Chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline
CID 165395624
2-[6-(2,3-dichlorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(3-fluorophenyl)-N-methylethanamine
CID 169233901
2-[6-(5-Chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethanamine
CID 169233958
2-[6-(3-chloro-2,4-dimethylphenyl)-5-ethoxy-4-methyl-2-pyridinyl]-N-[1-[(4E,6Z)-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenyl]-2-(3-fluorophenyl)ethanamine
CID 169234020
(Z)-N-[2-[6-(2,3-dichloro-4-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]ethyl]prop-1-en-1-amine
CID 169234030
(Z)-4-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-3-methyliminopent-1-ene-1,5-diamine
CID 169234094

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-amino-2-cyclopropylethenyl]-4,6-dimethylaniline;(Z)-N-[2-[6-(2,3-dichloro-4-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]ethyl]prop-1-en-1-amine;ethane;ethynamine?
The IUPAC name of 2-[(Z)-2-amino-2-cyclopropylethenyl]-4,6-dimethylaniline;(Z)-N-[2-[6-(2,3-dichloro-4-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]ethyl]prop-1-en-1-amine;ethane;ethynamine (CID 169234028) is 2-[(Z)-2-amino-2-cyclopropylethenyl]-4,6-dimethylaniline;(Z)-N-[2-[6-(2,3-dichloro-4-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]ethyl]prop-1-en-1-amine;ethane;ethynamine.
What is the SMILES notation for 2-[(Z)-2-amino-2-cyclopropylethenyl]-4,6-dimethylaniline;(Z)-N-[2-[6-(2,3-dichloro-4-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]ethyl]prop-1-en-1-amine;ethane;ethynamine?
The canonical SMILES for 2-[(Z)-2-amino-2-cyclopropylethenyl]-4,6-dimethylaniline;(Z)-N-[2-[6-(2,3-dichloro-4-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]ethyl]prop-1-en-1-amine;ethane;ethynamine is C#CN.C/C=C\NCCc1cc(C)c(OCC)c(-c2ccc(F)c(Cl)c2Cl)n1.CC.CC.Cc1cc(C)c(N)c(/C=C(\N)C2CC2)c1.
What is the InChIKey of 2-[(Z)-2-amino-2-cyclopropylethenyl]-4,6-dimethylaniline;(Z)-N-[2-[6-(2,3-dichloro-4-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]ethyl]prop-1-en-1-amine;ethane;ethynamine?
The InChIKey is MECCACLZVLYOTQ-GHKKJUCESA-N. The full InChI is InChI=1S/C19H21Cl2FN2O.C13H18N2.C2H3N.2C2H6/c1-4-9-23-10-8-13-11-12(3)19(25-5-2)18(24-13)14-6-7-15(22)17(21)16(14)20;1-8-5-9(2)13(15)11(6-8)7-12(14)10-3-4-10;1-2-3;2*1-2/h4,6-7,9,11,23H,5,8,10H2,1-3H3;5-7,10H,3-4,14-15H2,1-2H3;1H,3H2;2*1-2H3/b9-4-;12-7-;;;.
What are the key properties of 2-[(Z)-2-amino-2-cyclopropylethenyl]-4,6-dimethylaniline;(Z)-N-[2-[6-(2,3-dichloro-4-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]ethyl]prop-1-en-1-amine;ethane;ethynamine?
2-[(Z)-2-amino-2-cyclopropylethenyl]-4,6-dimethylaniline;(Z)-N-[2-[6-(2,3-dichloro-4-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]ethyl]prop-1-en-1-amine;ethane;ethynamine has a molecular weight of 686.79 g/mol, XLogP of 9.75, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-amino-2-cyclopropylethenyl]-4,6-dimethylaniline;(Z)-N-[2-[6-(2,3-dichloro-4-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]ethyl]prop-1-en-1-amine;ethane;ethynamine is sourced from PubChem (CID 169234028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).