3-(aminomethyl)-N-methyl-5-(trifluoromethyl)aniline;(Z)-N-(chloromethyl)-1-[4-(methylideneamino)-1-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]ethanimine;N-propylpropan-1-amine

C24H40ClF3N6S — CID 155688174

IUPAC3-(aminomethyl)-N-methyl-5-(trifluoromethyl)aniline;(Z)-N-(chloromethyl)-1-[4-(methylideneamino)-1-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]ethanimine;N-propylpropan-1-amine
SMILESC=NC1=C(/C(C)=N\CCl)CN(S)CC1.CCCNCCC.CNc1cc(CN)cc(C(F)(F)F)c1
InChIInChI=1S/C9H14ClN3S.C9H11F3N2.C6H15N/c1-7(12-6-10)8-5-13(14)4-3-9(8)11-2;1-14-8-3-6(5-13)2-7(4-8)9(10,11)12;1-3-5-7-6-4-2/h14H,2-6H2,1H3;2-4,14H,5,13H2,1H3;7H,3-6H2,1-2H3/b12-7-;;
InChIKeyWWEMSQMTXYCGTE-BPNVQINPSA-N
MW537.14 g/mol
LogP5.75
Rot. Bonds9

About 3-(aminomethyl)-N-methyl-5-(trifluoromethyl)aniline;(Z)-N-(chloromethyl)-1-[4-(methylideneamino)-1-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]ethanimine;N-propylpropan-1-amine

3-(aminomethyl)-N-methyl-5-(trifluoromethyl)aniline;(Z)-N-(chloromethyl)-1-[4-(methylideneamino)-1-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]ethanimine;N-propylpropan-1-amine (PubChem CID 155688174) has the molecular formula C24H40ClF3N6S and a molecular weight of 537.14 g/mol. Its IUPAC name is 3-(aminomethyl)-N-methyl-5-(trifluoromethyl)aniline;(Z)-N-(chloromethyl)-1-[4-(methylideneamino)-1-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]ethanimine;N-propylpropan-1-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-methyl-5-(trifluoromethyl)aniline;(Z)-N-(chloromethyl)-1-[4-(methylideneamino)-1-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]ethanimine;N-propylpropan-1-amine
PubChem CID155688174
Molecular FormulaC24H40ClF3N6S
Molecular Weight537.14 g/mol
Exact Mass536.27
IUPAC Name3-(aminomethyl)-N-methyl-5-(trifluoromethyl)aniline;(Z)-N-(chloromethyl)-1-[4-(methylideneamino)-1-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]ethanimine;N-propylpropan-1-amine
SMILESC=NC1=C(/C(C)=N\CCl)CN(S)CC1.CCCNCCC.CNc1cc(CN)cc(C(F)(F)F)c1
InChIInChI=1S/C9H14ClN3S.C9H11F3N2.C6H15N/c1-7(12-6-10)8-5-13(14)4-3-9(8)11-2;1-14-8-3-6(5-13)2-7(4-8)9(10,11)12;1-3-5-7-6-4-2/h14H,2-6H2,1H3;2-4,14H,5,13H2,1H3;7H,3-6H2,1-2H3/b12-7-;;
InChIKeyWWEMSQMTXYCGTE-BPNVQINPSA-N
XLogP5.75
TPSA78.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.14
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2Z,6Z)-4-imino-6-methyl-5-methylidene-3-N-phenyl-7-N-[3-(trifluoromethyl)phenyl]hepta-2,6-diene-1,3,7-triamine
CID 144537140
(E)-3-N-[3-(difluoromethyl)phenyl]-2-(N-ethenyl-C-methylcarbonimidoyl)but-2-ene-1,3-diamine
CID 156238181
(Z)-N-[3-(2,2-difluoroethyl)phenyl]-2-(N-ethyl-C-methylcarbonimidoyl)-N'-methyl-1-(methylideneamino)prop-1-ene-1,3-diamine
CID 156238571
3-[1-[[(2E)-2-[[(3-fluoro-3-methylbutan-2-ylidene)amino]methylidene]but-3-enyl]amino]ethenyl]-N-heptan-4-yl-5-prop-1-en-2-ylaniline
CID 156394909
ethane;N-[1-[(E)-[(4Z)-4-ethylidenepyrrolidin-3-ylidene]amino]ethenyl]-3,5-bis(trifluoromethyl)aniline
CID 156640634
4-[[[(E)-[(4Z)-4-butan-2-ylidene-2-ethyl-3-pyridinylidene]methyl]amino]methyl]-N-(2-fluoropropyl)-2-methylaniline
CID 173733271
(Z)-2-[N-(aminomethyl)-C-methylcarbonimidoyl]-N'-methyl-1-(methylideneamino)-N-[3-(trifluoromethyl)phenyl]prop-1-ene-1,3-diamine
CID 173933241
N-(3-{[3,5-bis(trifluoromethyl)phenyl]imino}prop-1-en-1-yl)-3,5-bis(trifluoromethyl)aniline hydrochloride
CID 18526299
{(1E,3E)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azabuta-1,3-dienyl}[3,5-bis(trif luoromethyl)phenyl]amine, chloride
CID 51064096
C19H11ClF12N2
CID 92017153
N-[(Z)-4-(3,5-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]-3,5-dimethylaniline
CID 101582270
N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]iminoprop-1-enyl]-3,5-bis(trifluoromethyl)aniline;hydrochloride
CID 121233411

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-methyl-5-(trifluoromethyl)aniline;(Z)-N-(chloromethyl)-1-[4-(methylideneamino)-1-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]ethanimine;N-propylpropan-1-amine?
The IUPAC name of 3-(aminomethyl)-N-methyl-5-(trifluoromethyl)aniline;(Z)-N-(chloromethyl)-1-[4-(methylideneamino)-1-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]ethanimine;N-propylpropan-1-amine (CID 155688174) is 3-(aminomethyl)-N-methyl-5-(trifluoromethyl)aniline;(Z)-N-(chloromethyl)-1-[4-(methylideneamino)-1-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]ethanimine;N-propylpropan-1-amine.
What is the SMILES notation for 3-(aminomethyl)-N-methyl-5-(trifluoromethyl)aniline;(Z)-N-(chloromethyl)-1-[4-(methylideneamino)-1-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]ethanimine;N-propylpropan-1-amine?
The canonical SMILES for 3-(aminomethyl)-N-methyl-5-(trifluoromethyl)aniline;(Z)-N-(chloromethyl)-1-[4-(methylideneamino)-1-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]ethanimine;N-propylpropan-1-amine is C=NC1=C(/C(C)=N\CCl)CN(S)CC1.CCCNCCC.CNc1cc(CN)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(aminomethyl)-N-methyl-5-(trifluoromethyl)aniline;(Z)-N-(chloromethyl)-1-[4-(methylideneamino)-1-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]ethanimine;N-propylpropan-1-amine?
The InChIKey is WWEMSQMTXYCGTE-BPNVQINPSA-N. The full InChI is InChI=1S/C9H14ClN3S.C9H11F3N2.C6H15N/c1-7(12-6-10)8-5-13(14)4-3-9(8)11-2;1-14-8-3-6(5-13)2-7(4-8)9(10,11)12;1-3-5-7-6-4-2/h14H,2-6H2,1H3;2-4,14H,5,13H2,1H3;7H,3-6H2,1-2H3/b12-7-;;.
What are the key properties of 3-(aminomethyl)-N-methyl-5-(trifluoromethyl)aniline;(Z)-N-(chloromethyl)-1-[4-(methylideneamino)-1-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]ethanimine;N-propylpropan-1-amine?
3-(aminomethyl)-N-methyl-5-(trifluoromethyl)aniline;(Z)-N-(chloromethyl)-1-[4-(methylideneamino)-1-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]ethanimine;N-propylpropan-1-amine has a molecular weight of 537.14 g/mol, XLogP of 5.75, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-methyl-5-(trifluoromethyl)aniline;(Z)-N-(chloromethyl)-1-[4-(methylideneamino)-1-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]ethanimine;N-propylpropan-1-amine is sourced from PubChem (CID 155688174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).