2-[(4-chlorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine

C13H18ClN5 — CID 107052955

IUPAC2-[(4-chlorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine
SMILESCNCC(Cc1ccc(Cl)cc1)Cc1nnn(C)n1
InChIInChI=1S/C13H18ClN5/c1-15-9-11(8-13-16-18-19(2)17-13)7-10-3-5-12(14)6-4-10/h3-6,11,15H,7-9H2,1-2H3
InChIKeyVQPXEQGJABTMFT-UHFFFAOYSA-N
MW279.78 g/mol
LogP1.48
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine

2-[(4-chlorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine (PubChem CID 107052955) has the molecular formula C13H18ClN5 and a molecular weight of 279.78 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine
PubChem CID107052955
Molecular FormulaC13H18ClN5
Molecular Weight279.78 g/mol
Exact Mass279.13
IUPAC Name2-[(4-chlorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine
SMILESCNCC(Cc1ccc(Cl)cc1)Cc1nnn(C)n1
InChIInChI=1S/C13H18ClN5/c1-15-9-11(8-13-16-18-19(2)17-13)7-10-3-5-12(14)6-4-10/h3-6,11,15H,7-9H2,1-2H3
InChIKeyVQPXEQGJABTMFT-UHFFFAOYSA-N
XLogP1.48
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.78
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107052945
2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107052956
2-[(4-bromophenyl)methyl]-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107052967
2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 64771939
1-(4-chlorophenyl)-2-(2-methyltetrazol-5-yl)ethanamine
CID 107048349
5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2-methyltetrazole
CID 107058150
2-(4-chlorophenyl)-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107053375
3-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 63523145
2-(3-chlorophenyl)-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107053428
N-ethyl-2-[(3-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107052981
1-(4-methoxyphenyl)-N-methyl-3-(2-methyltetrazol-5-yl)propan-2-amine
CID 107048734
N-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107052991

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine (CID 107052955) is 2-[(4-chlorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine is CNCC(Cc1ccc(Cl)cc1)Cc1nnn(C)n1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine?
The InChIKey is VQPXEQGJABTMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5/c1-15-9-11(8-13-16-18-19(2)17-13)7-10-3-5-12(14)6-4-10/h3-6,11,15H,7-9H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine?
2-[(4-chlorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine has a molecular weight of 279.78 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine is sourced from PubChem (CID 107052955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).