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

C14H18ClN3 — CID 19429371

IUPACN-[(4-chlorophenyl)methyl]-3-(2-methylimidazol-1-yl)propan-1-amine
SMILESCc1nccn1CCCNCc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3/c1-12-17-8-10-18(12)9-2-7-16-11-13-3-5-14(15)6-4-13/h3-6,8,10,16H,2,7,9,11H2,1H3
InChIKeyTVBCQOWPDUXODL-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.02
Rot. Bonds6

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

N-[(4-chlorophenyl)methyl]-3-(2-methylimidazol-1-yl)propan-1-amine (PubChem CID 19429371) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-(2-methylimidazol-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-(2-methylimidazol-1-yl)propan-1-amine
PubChem CID19429371
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC NameN-[(4-chlorophenyl)methyl]-3-(2-methylimidazol-1-yl)propan-1-amine
SMILESCc1nccn1CCCNCc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3/c1-12-17-8-10-18(12)9-2-7-16-11-13-3-5-14(15)6-4-13/h3-6,8,10,16H,2,7,9,11H2,1H3
InChIKeyTVBCQOWPDUXODL-UHFFFAOYSA-N
XLogP3.02
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-(2-methylimidazol-1-yl)propan-1-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-(2-methylimidazol-1-yl)propan-1-amine (CID 19429371) is N-[(4-chlorophenyl)methyl]-3-(2-methylimidazol-1-yl)propan-1-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-(2-methylimidazol-1-yl)propan-1-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-(2-methylimidazol-1-yl)propan-1-amine is Cc1nccn1CCCNCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-(2-methylimidazol-1-yl)propan-1-amine?
The InChIKey is TVBCQOWPDUXODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-12-17-8-10-18(12)9-2-7-16-11-13-3-5-14(15)6-4-13/h3-6,8,10,16H,2,7,9,11H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-3-(2-methylimidazol-1-yl)propan-1-amine?
N-[(4-chlorophenyl)methyl]-3-(2-methylimidazol-1-yl)propan-1-amine has a molecular weight of 263.77 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-(2-methylimidazol-1-yl)propan-1-amine is sourced from PubChem (CID 19429371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).