N-[(4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)butan-1-amine

C14H18ClN3 — CID 11673377

IUPACN-[(4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)butan-1-amine
SMILESClc1ccc(CNCCCCc2cnc[nH]2)cc1
InChIInChI=1S/C14H18ClN3/c15-13-6-4-12(5-7-13)9-16-8-2-1-3-14-10-17-11-18-14/h4-7,10-11,16H,1-3,8-9H2,(H,17,18)
InChIKeyQEAGVVCSVDNICD-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.18
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)butan-1-amine

N-[(4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)butan-1-amine (PubChem CID 11673377) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)butan-1-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)butan-1-amine
PubChem CID11673377
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC NameN-[(4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)butan-1-amine
SMILESClc1ccc(CNCCCCc2cnc[nH]2)cc1
InChIInChI=1S/C14H18ClN3/c15-13-6-4-12(5-7-13)9-16-8-2-1-3-14-10-17-11-18-14/h4-7,10-11,16H,1-3,8-9H2,(H,17,18)
InChIKeyQEAGVVCSVDNICD-UHFFFAOYSA-N
XLogP3.18
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Clobenpropit
CID 2790
Mifentidine
CID 71263
4-Phenylimidazole
CID 69590
4-(4-Chlorophenyl)Imidazole
CID 448632
Lofemizole
CID 71967
N-(3,5-dichlorophenyl)-N'-((4-(1H-imidazol-4-ylmethyl)phenyl)methyl)urea
CID 9801743
Immethridine
CID 9989505
4-benzyl-1H-imidazole
CID 594090
4-(4-fluorophenyl)-1H-imidazole
CID 657876
1-(4-chlorobenzyl)-1H-imidazole
CID 2779191
4-(2-(4-tert-Butylphenylamino)ethyl)-1H-imidazole
CID 46222045
2,4-Diphenylimidazole
CID 296732

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)butan-1-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)butan-1-amine (CID 11673377) is N-[(4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)butan-1-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)butan-1-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)butan-1-amine is Clc1ccc(CNCCCCc2cnc[nH]2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)butan-1-amine?
The InChIKey is QEAGVVCSVDNICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c15-13-6-4-12(5-7-13)9-16-8-2-1-3-14-10-17-11-18-14/h4-7,10-11,16H,1-3,8-9H2,(H,17,18).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)butan-1-amine?
N-[(4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)butan-1-amine has a molecular weight of 263.77 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)butan-1-amine is sourced from PubChem (CID 11673377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).