3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline

C16H21F3N2 — CID 144917001

IUPAC3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline
SMILESCC/C=C(/C=C(/C)N(C)c1cccc(CN)c1)C(F)(F)F
InChIInChI=1S/C16H21F3N2/c1-4-6-14(16(17,18)19)9-12(2)21(3)15-8-5-7-13(10-15)11-20/h5-10H,4,11,20H2,1-3H3/b12-9-,14-6-
InChIKeyVEYVBGSZDRNXAV-BWYGLISWSA-N
MW298.35 g/mol
LogP4.38
Rot. Bonds5

About 3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline

3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline (PubChem CID 144917001) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline.

Molecular Properties

Compound Name3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline
PubChem CID144917001
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC Name3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline
SMILESCC/C=C(/C=C(/C)N(C)c1cccc(CN)c1)C(F)(F)F
InChIInChI=1S/C16H21F3N2/c1-4-6-14(16(17,18)19)9-12(2)21(3)15-8-5-7-13(10-15)11-20/h5-10H,4,11,20H2,1-3H3/b12-9-,14-6-
InChIKeyVEYVBGSZDRNXAV-BWYGLISWSA-N
XLogP4.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4Z)-2-[3-(aminomethyl)-N-methylanilino]-4-(trifluoromethyl)hepta-2,4-dienal
CID 144916220
(5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane
CID 144917149
N-[3-(aminomethyl)phenyl]-N-methylacetamide
CID 2760942
(2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid
CID 144916386
[3-(aminomethyl)phenyl]-methylcarbamothioic S-acid
CID 174643734
N-[3-(aminomethyl)phenyl]-4-fluoro-N,3-dimethylbenzamide
CID 63209459
3-[3-(aminomethyl)-N-methylanilino]phenol
CID 107733668
1-[3-(aminomethyl)phenyl]-3-(2,4-difluorophenyl)-1-methylurea
CID 62970793
N-methyl-N-[(2Z,4Z)-4-methylhepta-2,4-dien-2-yl]-4-(2,2,2-trifluoroethyl)aniline
CID 176921198
N-[3-(aminomethyl)phenyl]-2-fluoro-4-methoxy-N-methylbenzamide
CID 102881845
3-(aminomethyl)-N-(4-tert-butylphenyl)-N-methylaniline
CID 117029116
3-(aminomethyl)-N-butyl-N-propylaniline
CID 143588323

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline?
The IUPAC name of 3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline (CID 144917001) is 3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline.
What is the SMILES notation for 3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline?
The canonical SMILES for 3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline is CC/C=C(/C=C(/C)N(C)c1cccc(CN)c1)C(F)(F)F.
What is the InChIKey of 3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline?
The InChIKey is VEYVBGSZDRNXAV-BWYGLISWSA-N. The full InChI is InChI=1S/C16H21F3N2/c1-4-6-14(16(17,18)19)9-12(2)21(3)15-8-5-7-13(10-15)11-20/h5-10H,4,11,20H2,1-3H3/b12-9-,14-6-.
What are the key properties of 3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline?
3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline has a molecular weight of 298.35 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline is sourced from PubChem (CID 144917001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).