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

C10H19BrN4 — CID 80668114

IUPAC2-bromo-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
SMILESCCCn1ncnc1CN(C)CC(C)Br
InChIInChI=1S/C10H19BrN4/c1-4-5-15-10(12-8-13-15)7-14(3)6-9(2)11/h8-9H,4-7H2,1-3H3
InChIKeyJHJICYFRJPZKDZ-UHFFFAOYSA-N
MW275.19 g/mol
LogP1.90
Rot. Bonds6

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

2-bromo-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine (PubChem CID 80668114) has the molecular formula C10H19BrN4 and a molecular weight of 275.19 g/mol. Its IUPAC name is 2-bromo-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name2-bromo-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
PubChem CID80668114
Molecular FormulaC10H19BrN4
Molecular Weight275.19 g/mol
Exact Mass274.08
IUPAC Name2-bromo-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
SMILESCCCn1ncnc1CN(C)CC(C)Br
InChIInChI=1S/C10H19BrN4/c1-4-5-15-10(12-8-13-15)7-14(3)6-9(2)11/h8-9H,4-7H2,1-3H3
InChIKeyJHJICYFRJPZKDZ-UHFFFAOYSA-N
XLogP1.90
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-methoxy-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 80691279
1-(3-bromocyclobutyl)-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 80691350
N'-hydroxy-2-[methyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]ethanimidamide
CID 77098649
1-cyclopropyl-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine
CID 116653149
2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
CID 80673751
(2-propyl-1,2,4-triazol-3-yl)methanamine;hydrochloride
CID 139026277
N-(2-bromoethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine
CID 80668920
2-methoxy-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 102698035
3,4-dimethyl-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-ol
CID 115816529
N-[(2-butyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluorophenyl)-N-methylmethanamine
CID 72860138
N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 126810614
2,3-dimethyl-N-(2-methylpropyl)-4-(2-propyl-1,2,4-triazol-3-yl)butan-1-amine
CID 81017156

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
The IUPAC name of 2-bromo-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine (CID 80668114) is 2-bromo-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for 2-bromo-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for 2-bromo-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine is CCCn1ncnc1CN(C)CC(C)Br.
What is the InChIKey of 2-bromo-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
The InChIKey is JHJICYFRJPZKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrN4/c1-4-5-15-10(12-8-13-15)7-14(3)6-9(2)11/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-bromo-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
2-bromo-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine has a molecular weight of 275.19 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 80668114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).