N-[[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]methyl]propan-2-amine

C12H16BrN5 — CID 107639406

IUPACN-[[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]methyl]propan-2-amine
SMILESCc1c(Br)cccc1-n1nnnc1CNC(C)C
InChIInChI=1S/C12H16BrN5/c1-8(2)14-7-12-15-16-17-18(12)11-6-4-5-10(13)9(11)3/h4-6,8,14H,7H2,1-3H3
InChIKeyODUAHUUAHLOVPR-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.23
Rot. Bonds4

About N-[[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]methyl]propan-2-amine

N-[[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]methyl]propan-2-amine (PubChem CID 107639406) has the molecular formula C12H16BrN5 and a molecular weight of 310.20 g/mol. Its IUPAC name is N-[[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]methyl]propan-2-amine
PubChem CID107639406
Molecular FormulaC12H16BrN5
Molecular Weight310.20 g/mol
Exact Mass309.06
IUPAC NameN-[[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]methyl]propan-2-amine
SMILESCc1c(Br)cccc1-n1nnnc1CNC(C)C
InChIInChI=1S/C12H16BrN5/c1-8(2)14-7-12-15-16-17-18(12)11-6-4-5-10(13)9(11)3/h4-6,8,14H,7H2,1-3H3
InChIKeyODUAHUUAHLOVPR-UHFFFAOYSA-N
XLogP2.23
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(2,6-dibromophenyl)tetrazol-5-yl]methyl]propan-2-amine
CID 107603620
N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine
CID 104815556
N-[[1-(3-chlorophenyl)tetrazol-5-yl]methyl]propan-2-amine
CID 62737561
N-[[1-(3-fluoro-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 55109541
N-[[1-[2-methyl-5-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-2-amine
CID 66475670
1-[1-(3-bromo-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine
CID 107627041
N-[[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-2-amine
CID 62737204
N-[[1-(2-chloro-5-methoxyphenyl)tetrazol-5-yl]methyl]propan-2-amine
CID 62761535
N-[[1-(2,3-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 62763143
N-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 62737942
N-[[1-[4-methyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-2-amine
CID 62762257
N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]propan-2-amine
CID 55109238

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]methyl]propan-2-amine (CID 107639406) is N-[[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]methyl]propan-2-amine is Cc1c(Br)cccc1-n1nnnc1CNC(C)C.
What is the InChIKey of N-[[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]methyl]propan-2-amine?
The InChIKey is ODUAHUUAHLOVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5/c1-8(2)14-7-12-15-16-17-18(12)11-6-4-5-10(13)9(11)3/h4-6,8,14H,7H2,1-3H3.
What are the key properties of N-[[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]methyl]propan-2-amine?
N-[[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]methyl]propan-2-amine has a molecular weight of 310.20 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 107639406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).