(1S)-1-(4-chlorophenyl)-3,3-dimethyl-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine

C15H22ClN5 — CID 99840997

IUPAC(1S)-1-(4-chlorophenyl)-3,3-dimethyl-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine
SMILESCn1nnc(CN[C@@H](CC(C)(C)C)c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H22ClN5/c1-15(2,3)9-13(11-5-7-12(16)8-6-11)17-10-14-18-20-21(4)19-14/h5-8,13,17H,9-10H2,1-4H3/t13-/m0/s1
InChIKeyYHTQWZWJBXDHEJ-ZDUSSCGKSA-N
MW307.83 g/mol
LogP3.13
Rot. Bonds5

About (1S)-1-(4-chlorophenyl)-3,3-dimethyl-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine

(1S)-1-(4-chlorophenyl)-3,3-dimethyl-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine (PubChem CID 99840997) has the molecular formula C15H22ClN5 and a molecular weight of 307.83 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-3,3-dimethyl-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-3,3-dimethyl-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine
PubChem CID99840997
Molecular FormulaC15H22ClN5
Molecular Weight307.83 g/mol
Exact Mass307.16
IUPAC Name(1S)-1-(4-chlorophenyl)-3,3-dimethyl-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine
SMILESCn1nnc(CN[C@@H](CC(C)(C)C)c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H22ClN5/c1-15(2,3)9-13(11-5-7-12(16)8-6-11)17-10-14-18-20-21(4)19-14/h5-8,13,17H,9-10H2,1-4H3/t13-/m0/s1
InChIKeyYHTQWZWJBXDHEJ-ZDUSSCGKSA-N
XLogP3.13
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-2-(2-methyltetrazol-5-yl)ethanamine
CID 107048349
2-(4-chlorophenyl)-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107053375
2,4-dichloro-N-[(2-methyltetrazol-5-yl)methyl]aniline
CID 107042005
N-ethyl-4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-amine
CID 107049227
1-(4-chloro-3-fluorophenyl)-N-ethyl-2-(2-methyltetrazol-5-yl)ethanamine
CID 107996069
(1S)-1-(3,4-dimethylphenyl)-N-[(2-methyltetrazol-5-yl)methyl]-2-phenylethanamine
CID 100701643
(1R)-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]-1-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 99840996
1-(4-chlorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 103777663
2-[(4-chlorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107052955
3,4-dichloro-N-[(2-methyltetrazol-5-yl)methyl]aniline
CID 69431441
5-[2-(4-chlorophenyl)-2-(2-methoxyphenyl)ethyl]-2-methyltetrazole
CID 132532982
3,3-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine
CID 63332637

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-3,3-dimethyl-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine?
The IUPAC name of (1S)-1-(4-chlorophenyl)-3,3-dimethyl-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine (CID 99840997) is (1S)-1-(4-chlorophenyl)-3,3-dimethyl-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-3,3-dimethyl-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-3,3-dimethyl-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine is Cn1nnc(CN[C@@H](CC(C)(C)C)c2ccc(Cl)cc2)n1.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-3,3-dimethyl-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine?
The InChIKey is YHTQWZWJBXDHEJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22ClN5/c1-15(2,3)9-13(11-5-7-12(16)8-6-11)17-10-14-18-20-21(4)19-14/h5-8,13,17H,9-10H2,1-4H3/t13-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-3,3-dimethyl-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine?
(1S)-1-(4-chlorophenyl)-3,3-dimethyl-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine has a molecular weight of 307.83 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-3,3-dimethyl-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine is sourced from PubChem (CID 99840997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).