(3S)-3-(3,4-dichlorophenyl)-N-methyl-3-(5-methyltetrazol-2-yl)propan-1-amine

C12H15Cl2N5 — CID 44539967

IUPAC(3S)-3-(3,4-dichlorophenyl)-N-methyl-3-(5-methyltetrazol-2-yl)propan-1-amine
SMILESCNCC[C@@H](c1ccc(Cl)c(Cl)c1)n1nnc(C)n1
InChIInChI=1S/C12H15Cl2N5/c1-8-16-18-19(17-8)12(5-6-15-2)9-3-4-10(13)11(14)7-9/h3-4,7,12,15H,5-6H2,1-2H3/t12-/m0/s1
InChIKeyZLRRLSAVNUFCQT-LBPRGKRZSA-N
MW300.19 g/mol
LogP2.49
Rot. Bonds5

About (3S)-3-(3,4-dichlorophenyl)-N-methyl-3-(5-methyltetrazol-2-yl)propan-1-amine

(3S)-3-(3,4-dichlorophenyl)-N-methyl-3-(5-methyltetrazol-2-yl)propan-1-amine (PubChem CID 44539967) has the molecular formula C12H15Cl2N5 and a molecular weight of 300.19 g/mol. Its IUPAC name is (3S)-3-(3,4-dichlorophenyl)-N-methyl-3-(5-methyltetrazol-2-yl)propan-1-amine.

Molecular Properties

Compound Name(3S)-3-(3,4-dichlorophenyl)-N-methyl-3-(5-methyltetrazol-2-yl)propan-1-amine
PubChem CID44539967
Molecular FormulaC12H15Cl2N5
Molecular Weight300.19 g/mol
Exact Mass299.07
IUPAC Name(3S)-3-(3,4-dichlorophenyl)-N-methyl-3-(5-methyltetrazol-2-yl)propan-1-amine
SMILESCNCC[C@@H](c1ccc(Cl)c(Cl)c1)n1nnc(C)n1
InChIInChI=1S/C12H15Cl2N5/c1-8-16-18-19(17-8)12(5-6-15-2)9-3-4-10(13)11(14)7-9/h3-4,7,12,15H,5-6H2,1-2H3/t12-/m0/s1
InChIKeyZLRRLSAVNUFCQT-LBPRGKRZSA-N
XLogP2.49
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dichlorophenyl)-N-methyl-3-(5-methyltetrazol-2-yl)propan-1-amine?
The IUPAC name of (3S)-3-(3,4-dichlorophenyl)-N-methyl-3-(5-methyltetrazol-2-yl)propan-1-amine (CID 44539967) is (3S)-3-(3,4-dichlorophenyl)-N-methyl-3-(5-methyltetrazol-2-yl)propan-1-amine.
What is the SMILES notation for (3S)-3-(3,4-dichlorophenyl)-N-methyl-3-(5-methyltetrazol-2-yl)propan-1-amine?
The canonical SMILES for (3S)-3-(3,4-dichlorophenyl)-N-methyl-3-(5-methyltetrazol-2-yl)propan-1-amine is CNCC[C@@H](c1ccc(Cl)c(Cl)c1)n1nnc(C)n1.
What is the InChIKey of (3S)-3-(3,4-dichlorophenyl)-N-methyl-3-(5-methyltetrazol-2-yl)propan-1-amine?
The InChIKey is ZLRRLSAVNUFCQT-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15Cl2N5/c1-8-16-18-19(17-8)12(5-6-15-2)9-3-4-10(13)11(14)7-9/h3-4,7,12,15H,5-6H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-3-(3,4-dichlorophenyl)-N-methyl-3-(5-methyltetrazol-2-yl)propan-1-amine?
(3S)-3-(3,4-dichlorophenyl)-N-methyl-3-(5-methyltetrazol-2-yl)propan-1-amine has a molecular weight of 300.19 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dichlorophenyl)-N-methyl-3-(5-methyltetrazol-2-yl)propan-1-amine is sourced from PubChem (CID 44539967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).