(3R)-3-(benzotriazol-2-yl)-3-(3,4-dichlorophenyl)-N-methylpropan-1-amine

C16H16Cl2N4 — CID 66677303

IUPAC(3R)-3-(benzotriazol-2-yl)-3-(3,4-dichlorophenyl)-N-methylpropan-1-amine
SMILESCNCC[C@H](c1ccc(Cl)c(Cl)c1)n1nc2ccccc2n1
InChIInChI=1S/C16H16Cl2N4/c1-19-9-8-16(11-6-7-12(17)13(18)10-11)22-20-14-4-2-3-5-15(14)21-22/h2-7,10,16,19H,8-9H2,1H3/t16-/m1/s1
InChIKeyFJATXLSILJFSOZ-MRXNPFEDSA-N
MW335.24 g/mol
LogP3.94
Rot. Bonds5

About (3R)-3-(benzotriazol-2-yl)-3-(3,4-dichlorophenyl)-N-methylpropan-1-amine

(3R)-3-(benzotriazol-2-yl)-3-(3,4-dichlorophenyl)-N-methylpropan-1-amine (PubChem CID 66677303) has the molecular formula C16H16Cl2N4 and a molecular weight of 335.24 g/mol. Its IUPAC name is (3R)-3-(benzotriazol-2-yl)-3-(3,4-dichlorophenyl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name(3R)-3-(benzotriazol-2-yl)-3-(3,4-dichlorophenyl)-N-methylpropan-1-amine
PubChem CID66677303
Molecular FormulaC16H16Cl2N4
Molecular Weight335.24 g/mol
Exact Mass334.08
IUPAC Name(3R)-3-(benzotriazol-2-yl)-3-(3,4-dichlorophenyl)-N-methylpropan-1-amine
SMILESCNCC[C@H](c1ccc(Cl)c(Cl)c1)n1nc2ccccc2n1
InChIInChI=1S/C16H16Cl2N4/c1-19-9-8-16(11-6-7-12(17)13(18)10-11)22-20-14-4-2-3-5-15(14)21-22/h2-7,10,16,19H,8-9H2,1H3/t16-/m1/s1
InChIKeyFJATXLSILJFSOZ-MRXNPFEDSA-N
XLogP3.94
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(3,4-dichlorophenyl)-N-methyl-3-naphthalen-1-ylpropan-1-amine
CID 44569481
N-methyl-3-(4-phenylphenyl)-3-(tetrazol-2-yl)propan-1-amine
CID 44540991
1-(3,4-dichlorophenyl)-N,N'-dimethylbutane-1,4-diamine
CID 116949498
3-[3-(3,4-dichlorophenyl)indol-1-yl]-3-(3-fluorophenyl)-N-methylpropan-1-amine
CID 141127005
N-[2-(3,4-dichlorophenyl)-4-(methylamino)butyl]formamide
CID 22636685
3-(3,4-dichlorophenyl)-N,N-dimethyl-3-(triazol-2-yl)propan-1-amine
CID 44540616
3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol
CID 10824416
(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol
CID 20794252
5-(4-benzylpiperidin-1-yl)-3-(3,4-dichlorophenyl)-N-methylpentan-1-amine
CID 70196534
3-(2,4-dichlorophenyl)-N-methyl-3-(5-methyltetrazol-2-yl)propan-1-amine
CID 44539862
3-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol
CID 64814917
1-(3,4-dichlorophenyl)-N,N'-dimethylethane-1,2-diamine
CID 116947987

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(benzotriazol-2-yl)-3-(3,4-dichlorophenyl)-N-methylpropan-1-amine?
The IUPAC name of (3R)-3-(benzotriazol-2-yl)-3-(3,4-dichlorophenyl)-N-methylpropan-1-amine (CID 66677303) is (3R)-3-(benzotriazol-2-yl)-3-(3,4-dichlorophenyl)-N-methylpropan-1-amine.
What is the SMILES notation for (3R)-3-(benzotriazol-2-yl)-3-(3,4-dichlorophenyl)-N-methylpropan-1-amine?
The canonical SMILES for (3R)-3-(benzotriazol-2-yl)-3-(3,4-dichlorophenyl)-N-methylpropan-1-amine is CNCC[C@H](c1ccc(Cl)c(Cl)c1)n1nc2ccccc2n1.
What is the InChIKey of (3R)-3-(benzotriazol-2-yl)-3-(3,4-dichlorophenyl)-N-methylpropan-1-amine?
The InChIKey is FJATXLSILJFSOZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H16Cl2N4/c1-19-9-8-16(11-6-7-12(17)13(18)10-11)22-20-14-4-2-3-5-15(14)21-22/h2-7,10,16,19H,8-9H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-3-(benzotriazol-2-yl)-3-(3,4-dichlorophenyl)-N-methylpropan-1-amine?
(3R)-3-(benzotriazol-2-yl)-3-(3,4-dichlorophenyl)-N-methylpropan-1-amine has a molecular weight of 335.24 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(benzotriazol-2-yl)-3-(3,4-dichlorophenyl)-N-methylpropan-1-amine is sourced from PubChem (CID 66677303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).