ethane;2-ethynyl-N-methyl-N-[(2-methylphenyl)methyl]aniline;N-[3-(4-prop-1-en-2-ylphenyl)pentyl]hexa-1,5-dien-2-amine

C39H52N2 — CID 145157303

IUPACethane;2-ethynyl-N-methyl-N-[(2-methylphenyl)methyl]aniline;N-[3-(4-prop-1-en-2-ylphenyl)pentyl]hexa-1,5-dien-2-amine
SMILESC#Cc1ccccc1N(C)Cc1ccccc1C.C=CCCC(=C)NCCC(CC)c1ccc(C(=C)C)cc1.CC
InChIInChI=1S/C20H29N.C17H17N.C2H6/c1-6-8-9-17(5)21-15-14-18(7-2)20-12-10-19(11-13-20)16(3)4;1-4-15-10-7-8-12-17(15)18(3)13-16-11-6-5-9-14(16)2;1-2/h6,10-13,18,21H,1,3,5,7-9,14-15H2,2,4H3;1,5-12H,13H2,2-3H3;1-2H3
InChIKeyDTSXBYNAKQWFFJ-UHFFFAOYSA-N
MW548.86 g/mol
LogP10.31
Rot. Bonds13

About ethane;2-ethynyl-N-methyl-N-[(2-methylphenyl)methyl]aniline;N-[3-(4-prop-1-en-2-ylphenyl)pentyl]hexa-1,5-dien-2-amine

ethane;2-ethynyl-N-methyl-N-[(2-methylphenyl)methyl]aniline;N-[3-(4-prop-1-en-2-ylphenyl)pentyl]hexa-1,5-dien-2-amine (PubChem CID 145157303) has the molecular formula C39H52N2 and a molecular weight of 548.86 g/mol. Its IUPAC name is ethane;2-ethynyl-N-methyl-N-[(2-methylphenyl)methyl]aniline;N-[3-(4-prop-1-en-2-ylphenyl)pentyl]hexa-1,5-dien-2-amine.

Molecular Properties

Compound Nameethane;2-ethynyl-N-methyl-N-[(2-methylphenyl)methyl]aniline;N-[3-(4-prop-1-en-2-ylphenyl)pentyl]hexa-1,5-dien-2-amine
PubChem CID145157303
Molecular FormulaC39H52N2
Molecular Weight548.86 g/mol
Exact Mass548.41
IUPAC Nameethane;2-ethynyl-N-methyl-N-[(2-methylphenyl)methyl]aniline;N-[3-(4-prop-1-en-2-ylphenyl)pentyl]hexa-1,5-dien-2-amine
SMILESC#Cc1ccccc1N(C)Cc1ccccc1C.C=CCCC(=C)NCCC(CC)c1ccc(C(=C)C)cc1.CC
InChIInChI=1S/C20H29N.C17H17N.C2H6/c1-6-8-9-17(5)21-15-14-18(7-2)20-12-10-19(11-13-20)16(3)4;1-4-15-10-7-8-12-17(15)18(3)13-16-11-6-5-9-14(16)2;1-2/h6,10-13,18,21H,1,3,5,7-9,14-15H2,2,4H3;1,5-12H,13H2,2-3H3;1-2H3
InChIKeyDTSXBYNAKQWFFJ-UHFFFAOYSA-N
XLogP10.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.86
LogP ≤ 510.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;1-ethyl-2-[2-(2-methylphenyl)ethynyl]benzene;2-methylhexa-1,5-diene;1-(2-methylpentan-2-yl)-4-prop-1-en-2-ylbenzene
CID 145157324
N-[(2-ethynylphenyl)methyl]-N-(2-methylphenyl)-3-(propanoylamino)propanamide
CID 174308034
(2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]hex-5-en-2-ol
CID 93164977
1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone
CID 9113751
ethane;N-methyl-3-phenylpentan-1-amine
CID 165125181
2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline
CID 61411745
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline
CID 63532074
N,2-dimethyl-N-[[2-[2-(methylamino)ethyl]phenyl]methyl]aniline
CID 115463927
2-but-3-enyl-N-methyl-N-(3-methylbut-3-enyl)aniline
CID 146384300
3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile
CID 107114943
1-(4-prop-1-en-2-ylphenyl)pent-4-en-1-one
CID 177043900
1-[(3Z)-3-ethenyl-4-methylhexa-3,5-dienyl]-2-methylbenzene
CID 170954557

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethynyl-N-methyl-N-[(2-methylphenyl)methyl]aniline;N-[3-(4-prop-1-en-2-ylphenyl)pentyl]hexa-1,5-dien-2-amine?
The IUPAC name of ethane;2-ethynyl-N-methyl-N-[(2-methylphenyl)methyl]aniline;N-[3-(4-prop-1-en-2-ylphenyl)pentyl]hexa-1,5-dien-2-amine (CID 145157303) is ethane;2-ethynyl-N-methyl-N-[(2-methylphenyl)methyl]aniline;N-[3-(4-prop-1-en-2-ylphenyl)pentyl]hexa-1,5-dien-2-amine.
What is the SMILES notation for ethane;2-ethynyl-N-methyl-N-[(2-methylphenyl)methyl]aniline;N-[3-(4-prop-1-en-2-ylphenyl)pentyl]hexa-1,5-dien-2-amine?
The canonical SMILES for ethane;2-ethynyl-N-methyl-N-[(2-methylphenyl)methyl]aniline;N-[3-(4-prop-1-en-2-ylphenyl)pentyl]hexa-1,5-dien-2-amine is C#Cc1ccccc1N(C)Cc1ccccc1C.C=CCCC(=C)NCCC(CC)c1ccc(C(=C)C)cc1.CC.
What is the InChIKey of ethane;2-ethynyl-N-methyl-N-[(2-methylphenyl)methyl]aniline;N-[3-(4-prop-1-en-2-ylphenyl)pentyl]hexa-1,5-dien-2-amine?
The InChIKey is DTSXBYNAKQWFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N.C17H17N.C2H6/c1-6-8-9-17(5)21-15-14-18(7-2)20-12-10-19(11-13-20)16(3)4;1-4-15-10-7-8-12-17(15)18(3)13-16-11-6-5-9-14(16)2;1-2/h6,10-13,18,21H,1,3,5,7-9,14-15H2,2,4H3;1,5-12H,13H2,2-3H3;1-2H3.
What are the key properties of ethane;2-ethynyl-N-methyl-N-[(2-methylphenyl)methyl]aniline;N-[3-(4-prop-1-en-2-ylphenyl)pentyl]hexa-1,5-dien-2-amine?
ethane;2-ethynyl-N-methyl-N-[(2-methylphenyl)methyl]aniline;N-[3-(4-prop-1-en-2-ylphenyl)pentyl]hexa-1,5-dien-2-amine has a molecular weight of 548.86 g/mol, XLogP of 10.31, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethynyl-N-methyl-N-[(2-methylphenyl)methyl]aniline;N-[3-(4-prop-1-en-2-ylphenyl)pentyl]hexa-1,5-dien-2-amine is sourced from PubChem (CID 145157303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).