(Z)-3-[3-chloro-5-(1-methylcyclopropyl)phenyl]-4-cyclopropyliminopent-2-en-2-amine;N-methylprop-2-yn-1-amine;2-[(2-prop-1-en-2-ylphenyl)methylamino]prop-2-enal

C35H45ClN4O — CID 171822206

IUPAC(Z)-3-[3-chloro-5-(1-methylcyclopropyl)phenyl]-4-cyclopropyliminopent-2-en-2-amine;N-methylprop-2-yn-1-amine;2-[(2-prop-1-en-2-ylphenyl)methylamino]prop-2-enal
SMILESC#CCNC.C/C(N)=C(C(/C)=N/C1CC1)\c1cc(Cl)cc(C2(C)CC2)c1.C=C(C=O)NCc1ccccc1C(=C)C
InChIInChI=1S/C18H23ClN2.C13H15NO.C4H7N/c1-11(20)17(12(2)21-16-4-5-16)13-8-14(10-15(19)9-13)18(3)6-7-18;1-10(2)13-7-5-4-6-12(13)8-14-11(3)9-15;1-3-4-5-2/h8-10,16H,4-7,20H2,1-3H3;4-7,9,14H,1,3,8H2,2H3;1,5H,4H2,2H3/b17-11+,21-12+;;
InChIKeyVXZTUBZBELWGEH-MIJXXNKJSA-N
MW573.23 g/mol
LogP7.07
Rot. Bonds10

About (Z)-3-[3-chloro-5-(1-methylcyclopropyl)phenyl]-4-cyclopropyliminopent-2-en-2-amine;N-methylprop-2-yn-1-amine;2-[(2-prop-1-en-2-ylphenyl)methylamino]prop-2-enal

(Z)-3-[3-chloro-5-(1-methylcyclopropyl)phenyl]-4-cyclopropyliminopent-2-en-2-amine;N-methylprop-2-yn-1-amine;2-[(2-prop-1-en-2-ylphenyl)methylamino]prop-2-enal (PubChem CID 171822206) has the molecular formula C35H45ClN4O and a molecular weight of 573.23 g/mol. Its IUPAC name is (Z)-3-[3-chloro-5-(1-methylcyclopropyl)phenyl]-4-cyclopropyliminopent-2-en-2-amine;N-methylprop-2-yn-1-amine;2-[(2-prop-1-en-2-ylphenyl)methylamino]prop-2-enal.

Molecular Properties

Compound Name(Z)-3-[3-chloro-5-(1-methylcyclopropyl)phenyl]-4-cyclopropyliminopent-2-en-2-amine;N-methylprop-2-yn-1-amine;2-[(2-prop-1-en-2-ylphenyl)methylamino]prop-2-enal
PubChem CID171822206
Molecular FormulaC35H45ClN4O
Molecular Weight573.23 g/mol
Exact Mass572.33
IUPAC Name(Z)-3-[3-chloro-5-(1-methylcyclopropyl)phenyl]-4-cyclopropyliminopent-2-en-2-amine;N-methylprop-2-yn-1-amine;2-[(2-prop-1-en-2-ylphenyl)methylamino]prop-2-enal
SMILESC#CCNC.C/C(N)=C(C(/C)=N/C1CC1)\c1cc(Cl)cc(C2(C)CC2)c1.C=C(C=O)NCc1ccccc1C(=C)C
InChIInChI=1S/C18H23ClN2.C13H15NO.C4H7N/c1-11(20)17(12(2)21-16-4-5-16)13-8-14(10-15(19)9-13)18(3)6-7-18;1-10(2)13-7-5-4-6-12(13)8-14-11(3)9-15;1-3-4-5-2/h8-10,16H,4-7,20H2,1-3H3;4-7,9,14H,1,3,8H2,2H3;1,5H,4H2,2H3/b17-11+,21-12+;;
InChIKeyVXZTUBZBELWGEH-MIJXXNKJSA-N
XLogP7.07
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.23
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z)-3-[3-chloro-5-(1-methylcyclopropyl)phenyl]-4-cyclopropyliminopent-2-en-2-amine;N-methylprop-2-yn-1-amine;2-[(2-prop-1-en-2-ylphenyl)methylamino]prop-2-enal with MolForge

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Related Compounds

N'-[[2-[[1-[3-[(Z)-2-amino-4-cyclopropyliminopent-2-en-3-yl]-5-chlorophenyl]cyclopropyl]carbamoyl]phenyl]methyl]-N-prop-2-ynyloxamide
CID 171822050
N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;1-chloro-3-(1-methylcyclopropyl)-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]benzene
CID 171821853
N-[[2-[[[1-[3-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-4-phosphanylphenyl]cyclopropyl]amino]-cyclobutylidenemethyl]phenyl]methyl]-2-oxoacetamide;N-methylprop-2-yn-1-amine
CID 171821369
N-[(2-acetylphenyl)methyl]acetamide;ethane;(Z)-N-ethenyl-4-[(Z)-prop-1-enyl]sulfanylhex-4-en-2-yn-1-amine;(Z,4E)-4-(1-fluoroethylimino)-3-[3-fluoro-5-(1-methylcyclopropyl)phenyl]pent-2-en-2-amine
CID 171821477
1-[1-(3-chloro-5-prop-1-en-2-ylphenyl)cyclopropyl]ethanamine
CID 117344060
N-[(2-acetyl-4-methoxyphenyl)methyl]-2-oxoacetamide;(Z)-3-cyclopropylimino-2-[4-(1-methylcyclopropyl)naphthalen-2-yl]prop-1-en-1-amine;ethane;3-fluorohexane;2-(methylamino)acetonitrile
CID 171822333
N'-[4-[[1-(2-ethylphenyl)ethenylamino]methyl]-4-phenylcyclohexyl]methanimidamide;N-methylethanamine
CID 142271242
N'-[(2-acetylphenyl)methyl]-N-prop-2-ynyloxamide;2-chloro-5-(1-methylcyclopropyl)quinoline
CID 171822269
ethane;N-[1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]cyclopropyl]-2-[(oxaldehydoylamino)methyl]benzamide;N-methylprop-2-yn-1-amine
CID 171822532
1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone
CID 171821442
2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]benzamide
CID 65120899
2-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 22262718

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-chloro-5-(1-methylcyclopropyl)phenyl]-4-cyclopropyliminopent-2-en-2-amine;N-methylprop-2-yn-1-amine;2-[(2-prop-1-en-2-ylphenyl)methylamino]prop-2-enal?
The IUPAC name of (Z)-3-[3-chloro-5-(1-methylcyclopropyl)phenyl]-4-cyclopropyliminopent-2-en-2-amine;N-methylprop-2-yn-1-amine;2-[(2-prop-1-en-2-ylphenyl)methylamino]prop-2-enal (CID 171822206) is (Z)-3-[3-chloro-5-(1-methylcyclopropyl)phenyl]-4-cyclopropyliminopent-2-en-2-amine;N-methylprop-2-yn-1-amine;2-[(2-prop-1-en-2-ylphenyl)methylamino]prop-2-enal.
What is the SMILES notation for (Z)-3-[3-chloro-5-(1-methylcyclopropyl)phenyl]-4-cyclopropyliminopent-2-en-2-amine;N-methylprop-2-yn-1-amine;2-[(2-prop-1-en-2-ylphenyl)methylamino]prop-2-enal?
The canonical SMILES for (Z)-3-[3-chloro-5-(1-methylcyclopropyl)phenyl]-4-cyclopropyliminopent-2-en-2-amine;N-methylprop-2-yn-1-amine;2-[(2-prop-1-en-2-ylphenyl)methylamino]prop-2-enal is C#CCNC.C/C(N)=C(C(/C)=N/C1CC1)\c1cc(Cl)cc(C2(C)CC2)c1.C=C(C=O)NCc1ccccc1C(=C)C.
What is the InChIKey of (Z)-3-[3-chloro-5-(1-methylcyclopropyl)phenyl]-4-cyclopropyliminopent-2-en-2-amine;N-methylprop-2-yn-1-amine;2-[(2-prop-1-en-2-ylphenyl)methylamino]prop-2-enal?
The InChIKey is VXZTUBZBELWGEH-MIJXXNKJSA-N. The full InChI is InChI=1S/C18H23ClN2.C13H15NO.C4H7N/c1-11(20)17(12(2)21-16-4-5-16)13-8-14(10-15(19)9-13)18(3)6-7-18;1-10(2)13-7-5-4-6-12(13)8-14-11(3)9-15;1-3-4-5-2/h8-10,16H,4-7,20H2,1-3H3;4-7,9,14H,1,3,8H2,2H3;1,5H,4H2,2H3/b17-11+,21-12+;;.
What are the key properties of (Z)-3-[3-chloro-5-(1-methylcyclopropyl)phenyl]-4-cyclopropyliminopent-2-en-2-amine;N-methylprop-2-yn-1-amine;2-[(2-prop-1-en-2-ylphenyl)methylamino]prop-2-enal?
(Z)-3-[3-chloro-5-(1-methylcyclopropyl)phenyl]-4-cyclopropyliminopent-2-en-2-amine;N-methylprop-2-yn-1-amine;2-[(2-prop-1-en-2-ylphenyl)methylamino]prop-2-enal has a molecular weight of 573.23 g/mol, XLogP of 7.07, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-chloro-5-(1-methylcyclopropyl)phenyl]-4-cyclopropyliminopent-2-en-2-amine;N-methylprop-2-yn-1-amine;2-[(2-prop-1-en-2-ylphenyl)methylamino]prop-2-enal is sourced from PubChem (CID 171822206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).