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

C13H17Cl2N5 — CID 44540610

IUPAC3-(3,4-dichlorophenyl)-N,N-dimethyl-3-(5-methyltetrazol-2-yl)propan-1-amine
SMILESCc1nnn(C(CCN(C)C)c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C13H17Cl2N5/c1-9-16-18-20(17-9)13(6-7-19(2)3)10-4-5-11(14)12(15)8-10/h4-5,8,13H,6-7H2,1-3H3
InChIKeyPITLTURAAHWJGU-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.83
Rot. Bonds5

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

3-(3,4-dichlorophenyl)-N,N-dimethyl-3-(5-methyltetrazol-2-yl)propan-1-amine (PubChem CID 44540610) has the molecular formula C13H17Cl2N5 and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N,N-dimethyl-3-(5-methyltetrazol-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N,N-dimethyl-3-(5-methyltetrazol-2-yl)propan-1-amine
PubChem CID44540610
Molecular FormulaC13H17Cl2N5
Molecular Weight314.22 g/mol
Exact Mass313.09
IUPAC Name3-(3,4-dichlorophenyl)-N,N-dimethyl-3-(5-methyltetrazol-2-yl)propan-1-amine
SMILESCc1nnn(C(CCN(C)C)c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C13H17Cl2N5/c1-9-16-18-20(17-9)13(6-7-19(2)3)10-4-5-11(14)12(15)8-10/h4-5,8,13H,6-7H2,1-3H3
InChIKeyPITLTURAAHWJGU-UHFFFAOYSA-N
XLogP2.83
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N,N-dimethyl-3-(5-methyltetrazol-2-yl)propan-1-amine?
The IUPAC name of 3-(3,4-dichlorophenyl)-N,N-dimethyl-3-(5-methyltetrazol-2-yl)propan-1-amine (CID 44540610) is 3-(3,4-dichlorophenyl)-N,N-dimethyl-3-(5-methyltetrazol-2-yl)propan-1-amine.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N,N-dimethyl-3-(5-methyltetrazol-2-yl)propan-1-amine?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N,N-dimethyl-3-(5-methyltetrazol-2-yl)propan-1-amine is Cc1nnn(C(CCN(C)C)c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N,N-dimethyl-3-(5-methyltetrazol-2-yl)propan-1-amine?
The InChIKey is PITLTURAAHWJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N5/c1-9-16-18-20(17-9)13(6-7-19(2)3)10-4-5-11(14)12(15)8-10/h4-5,8,13H,6-7H2,1-3H3.
What are the key properties of 3-(3,4-dichlorophenyl)-N,N-dimethyl-3-(5-methyltetrazol-2-yl)propan-1-amine?
3-(3,4-dichlorophenyl)-N,N-dimethyl-3-(5-methyltetrazol-2-yl)propan-1-amine has a molecular weight of 314.22 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N,N-dimethyl-3-(5-methyltetrazol-2-yl)propan-1-amine is sourced from PubChem (CID 44540610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).