N-[(5-bromo-2-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

C13H17BrN4O — CID 64548464

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCOc1ccc(Br)cc1CNCCCc1ncn[nH]1
InChIInChI=1S/C13H17BrN4O/c1-19-12-5-4-11(14)7-10(12)8-15-6-2-3-13-16-9-17-18-13/h4-5,7,9,15H,2-3,6,8H2,1H3,(H,16,17,18)
InChIKeyXQPKNDYZAMMZNK-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.30
Rot. Bonds7

About N-[(5-bromo-2-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

N-[(5-bromo-2-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 64548464) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID64548464
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCOc1ccc(Br)cc1CNCCCc1ncn[nH]1
InChIInChI=1S/C13H17BrN4O/c1-19-12-5-4-11(14)7-10(12)8-15-6-2-3-13-16-9-17-18-13/h4-5,7,9,15H,2-3,6,8H2,1H3,(H,16,17,18)
InChIKeyXQPKNDYZAMMZNK-UHFFFAOYSA-N
XLogP2.30
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine
CID 106844337
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
CID 106844843
N-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64518197
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115629087
N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546146
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205817
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639376
1-(5-bromo-2-prop-2-ynoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60979432
1-(5-bromo-2-methoxyphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine
CID 63820703
1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261862
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819
N-[(3-bromothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 115380238

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 64548464) is N-[(5-bromo-2-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is COc1ccc(Br)cc1CNCCCc1ncn[nH]1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is XQPKNDYZAMMZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-19-12-5-4-11(14)7-10(12)8-15-6-2-3-13-16-9-17-18-13/h4-5,7,9,15H,2-3,6,8H2,1H3,(H,16,17,18).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
N-[(5-bromo-2-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 325.21 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 64548464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).