N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine

C17H24ClN3 — CID 79756670

IUPACN-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine
SMILESCCCCc1nc(Cl)c(CNCCc2ccccc2C)[nH]1
InChIInChI=1S/C17H24ClN3/c1-3-4-9-16-20-15(17(18)21-16)12-19-11-10-14-8-6-5-7-13(14)2/h5-8,19H,3-4,9-12H2,1-2H3,(H,20,21)
InChIKeyHCQAFPCSEVDJTR-UHFFFAOYSA-N
MW305.85 g/mol
LogP4.05
Rot. Bonds8

About N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine

N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine (PubChem CID 79756670) has the molecular formula C17H24ClN3 and a molecular weight of 305.85 g/mol. Its IUPAC name is N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine
PubChem CID79756670
Molecular FormulaC17H24ClN3
Molecular Weight305.85 g/mol
Exact Mass305.17
IUPAC NameN-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine
SMILESCCCCc1nc(Cl)c(CNCCc2ccccc2C)[nH]1
InChIInChI=1S/C17H24ClN3/c1-3-4-9-16-20-15(17(18)21-16)12-19-11-10-14-8-6-5-7-13(14)2/h5-8,19H,3-4,9-12H2,1-2H3,(H,20,21)
InChIKeyHCQAFPCSEVDJTR-UHFFFAOYSA-N
XLogP4.05
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 54.05
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

N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103005187
4-[[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]methyl]phenol
CID 114331440
5-[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]-2-methylpentan-1-ol
CID 107095280
2-[3-[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]propoxy]ethanol
CID 107095406
1-(2-butyl-4-chloro-1H-imidazol-5-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 107095487
3-[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]-N-propan-2-ylpropanamide
CID 115674392
1-(2-butyl-4-chloro-1H-imidazol-5-yl)-N-[(1-ethylcyclopropyl)methyl]methanamine
CID 107095115
1-(2-butyl-4-chloro-1H-imidazol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 114182978
(1R)-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 81369248
N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-methylpentan-2-amine
CID 113471623
1-(2-butyl-4-chloro-1H-imidazol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719572
(1R)-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81362461

Frequently Asked Questions

What is the IUPAC name of N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine?
The IUPAC name of N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine (CID 79756670) is N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine.
What is the SMILES notation for N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine?
The canonical SMILES for N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine is CCCCc1nc(Cl)c(CNCCc2ccccc2C)[nH]1.
What is the InChIKey of N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine?
The InChIKey is HCQAFPCSEVDJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3/c1-3-4-9-16-20-15(17(18)21-16)12-19-11-10-14-8-6-5-7-13(14)2/h5-8,19H,3-4,9-12H2,1-2H3,(H,20,21).
What are the key properties of N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine?
N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine has a molecular weight of 305.85 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine is sourced from PubChem (CID 79756670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).