(2Z)-2-[3-(aminomethyl)anilino]-4-(trifluoromethyl)penta-2,4-dienal;3-(3-cyclopropyl-1-phenylpropyl)-N-methylaniline;ethane

C34H42F3N3O — CID 144916735

IUPAC(2Z)-2-[3-(aminomethyl)anilino]-4-(trifluoromethyl)penta-2,4-dienal;3-(3-cyclopropyl-1-phenylpropyl)-N-methylaniline;ethane
SMILESC=C(/C=C(/C=O)Nc1cccc(CN)c1)C(F)(F)F.CC.CNc1cccc(C(CCC2CC2)c2ccccc2)c1
InChIInChI=1S/C19H23N.C13H13F3N2O.C2H6/c1-20-18-9-5-8-17(14-18)19(13-12-15-10-11-15)16-6-3-2-4-7-16;1-9(13(14,15)16)5-12(8-19)18-11-4-2-3-10(6-11)7-17;1-2/h2-9,14-15,19-20H,10-13H2,1H3;2-6,8,18H,1,7,17H2;1-2H3/b;12-5-;
InChIKeyXDEVPPQZDXOORM-XWILHGFGSA-N
MW565.72 g/mol
LogP8.84
Rot. Bonds11

About (2Z)-2-[3-(aminomethyl)anilino]-4-(trifluoromethyl)penta-2,4-dienal;3-(3-cyclopropyl-1-phenylpropyl)-N-methylaniline;ethane

(2Z)-2-[3-(aminomethyl)anilino]-4-(trifluoromethyl)penta-2,4-dienal;3-(3-cyclopropyl-1-phenylpropyl)-N-methylaniline;ethane (PubChem CID 144916735) has the molecular formula C34H42F3N3O and a molecular weight of 565.72 g/mol. Its IUPAC name is (2Z)-2-[3-(aminomethyl)anilino]-4-(trifluoromethyl)penta-2,4-dienal;3-(3-cyclopropyl-1-phenylpropyl)-N-methylaniline;ethane.

Molecular Properties

Compound Name(2Z)-2-[3-(aminomethyl)anilino]-4-(trifluoromethyl)penta-2,4-dienal;3-(3-cyclopropyl-1-phenylpropyl)-N-methylaniline;ethane
PubChem CID144916735
Molecular FormulaC34H42F3N3O
Molecular Weight565.72 g/mol
Exact Mass565.33
IUPAC Name(2Z)-2-[3-(aminomethyl)anilino]-4-(trifluoromethyl)penta-2,4-dienal;3-(3-cyclopropyl-1-phenylpropyl)-N-methylaniline;ethane
SMILESC=C(/C=C(/C=O)Nc1cccc(CN)c1)C(F)(F)F.CC.CNc1cccc(C(CCC2CC2)c2ccccc2)c1
InChIInChI=1S/C19H23N.C13H13F3N2O.C2H6/c1-20-18-9-5-8-17(14-18)19(13-12-15-10-11-15)16-6-3-2-4-7-16;1-9(13(14,15)16)5-12(8-19)18-11-4-2-3-10(6-11)7-17;1-2/h2-9,14-15,19-20H,10-13H2,1H3;2-6,8,18H,1,7,17H2;1-2H3/b;12-5-;
InChIKeyXDEVPPQZDXOORM-XWILHGFGSA-N
XLogP8.84
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 58.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[3-(aminomethyl)anilino]-N-[3-(3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-4-(trifluoromethyl)penta-2,4-dienamide
CID 144916206
(3Z)-3-[3-(aminomethyl)anilino]-5-(trifluoromethyl)hexa-3,5-dien-2-one;1-[2-cyclopropylethoxy(phenyl)methyl]-3-methylbenzene
CID 144916195
(2Z)-2-[3-(aminomethyl)anilino]-N-[3-[1-(4-hydroxyphenyl)butyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide
CID 144916347
(2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[3-[1-(3-hydroxyphenyl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane
CID 144916655
(2Z)-2-[3-(aminomethyl)anilino]-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide
CID 144916638
3-(aminomethyl)-N-[(2Z)-1-[3-(3-cyclopropyl-1-phenylpropyl)-4-fluorophenyl]boranylidene-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-methylaniline
CID 144916526
N-(cyclopropylmethyl)-1-(4-fluoro-3-methylphenyl)-1-(3-methoxyphenyl)methanamine;ethane;3-[[(2Z)-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]benzonitrile
CID 144917257
(2Z,4Z)-2-[3-(aminomethyl)anilino]-4-(trifluoromethyl)hepta-2,4-dienal;3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-ol;prop-1-ene
CID 144916933
1-[3-(aminomethyl)phenyl]-N-[3-[3-cyclopropyl-1-(3H-pyrrol-4-yl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 138722263
(5Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)octa-5,7-dien-4-one;(4E)-1-cyclopropyl-3-(4-fluoro-3-methylphenyl)-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-amine
CID 144916323
3-(aminomethyl)-N-methylaniline;ethane;molecular hydrogen
CID 144618265
3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane
CID 144916689

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-(aminomethyl)anilino]-4-(trifluoromethyl)penta-2,4-dienal;3-(3-cyclopropyl-1-phenylpropyl)-N-methylaniline;ethane?
The IUPAC name of (2Z)-2-[3-(aminomethyl)anilino]-4-(trifluoromethyl)penta-2,4-dienal;3-(3-cyclopropyl-1-phenylpropyl)-N-methylaniline;ethane (CID 144916735) is (2Z)-2-[3-(aminomethyl)anilino]-4-(trifluoromethyl)penta-2,4-dienal;3-(3-cyclopropyl-1-phenylpropyl)-N-methylaniline;ethane.
What is the SMILES notation for (2Z)-2-[3-(aminomethyl)anilino]-4-(trifluoromethyl)penta-2,4-dienal;3-(3-cyclopropyl-1-phenylpropyl)-N-methylaniline;ethane?
The canonical SMILES for (2Z)-2-[3-(aminomethyl)anilino]-4-(trifluoromethyl)penta-2,4-dienal;3-(3-cyclopropyl-1-phenylpropyl)-N-methylaniline;ethane is C=C(/C=C(/C=O)Nc1cccc(CN)c1)C(F)(F)F.CC.CNc1cccc(C(CCC2CC2)c2ccccc2)c1.
What is the InChIKey of (2Z)-2-[3-(aminomethyl)anilino]-4-(trifluoromethyl)penta-2,4-dienal;3-(3-cyclopropyl-1-phenylpropyl)-N-methylaniline;ethane?
The InChIKey is XDEVPPQZDXOORM-XWILHGFGSA-N. The full InChI is InChI=1S/C19H23N.C13H13F3N2O.C2H6/c1-20-18-9-5-8-17(14-18)19(13-12-15-10-11-15)16-6-3-2-4-7-16;1-9(13(14,15)16)5-12(8-19)18-11-4-2-3-10(6-11)7-17;1-2/h2-9,14-15,19-20H,10-13H2,1H3;2-6,8,18H,1,7,17H2;1-2H3/b;12-5-;.
What are the key properties of (2Z)-2-[3-(aminomethyl)anilino]-4-(trifluoromethyl)penta-2,4-dienal;3-(3-cyclopropyl-1-phenylpropyl)-N-methylaniline;ethane?
(2Z)-2-[3-(aminomethyl)anilino]-4-(trifluoromethyl)penta-2,4-dienal;3-(3-cyclopropyl-1-phenylpropyl)-N-methylaniline;ethane has a molecular weight of 565.72 g/mol, XLogP of 8.84, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-(aminomethyl)anilino]-4-(trifluoromethyl)penta-2,4-dienal;3-(3-cyclopropyl-1-phenylpropyl)-N-methylaniline;ethane is sourced from PubChem (CID 144916735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).