N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(5-methyl-1H-imidazol-4-yl)cyclopropyl]ethanamine

C16H20ClN3 — CID 46231557

IUPACN-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(5-methyl-1H-imidazol-4-yl)cyclopropyl]ethanamine
SMILESCc1[nH]cnc1[C@@H]1C[C@H]1CCNCc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3/c1-11-16(20-10-19-11)15-8-13(15)6-7-18-9-12-2-4-14(17)5-3-12/h2-5,10,13,15,18H,6-9H2,1H3,(H,19,20)/t13-,15-/m1/s1
InChIKeyNOSCCMUAADBXHH-UKRRQHHQSA-N
MW289.81 g/mol
LogP3.65
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(5-methyl-1H-imidazol-4-yl)cyclopropyl]ethanamine

N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(5-methyl-1H-imidazol-4-yl)cyclopropyl]ethanamine (PubChem CID 46231557) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(5-methyl-1H-imidazol-4-yl)cyclopropyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(5-methyl-1H-imidazol-4-yl)cyclopropyl]ethanamine
PubChem CID46231557
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(5-methyl-1H-imidazol-4-yl)cyclopropyl]ethanamine
SMILESCc1[nH]cnc1[C@@H]1C[C@H]1CCNCc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3/c1-11-16(20-10-19-11)15-8-13(15)6-7-18-9-12-2-4-14(17)5-3-12/h2-5,10,13,15,18H,6-9H2,1H3,(H,19,20)/t13-,15-/m1/s1
InChIKeyNOSCCMUAADBXHH-UKRRQHHQSA-N
XLogP3.65
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 53.65
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

1-(4-chlorophenyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]methanamine
CID 62748347
N-[(4-chlorophenyl)methyl]-2-cyclohexylethanamine
CID 63448624
N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine
CID 131985015
N-[(4-chlorophenyl)methyl]-2-(1-methylpiperazin-2-yl)ethanamine
CID 115239608
2-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]ethanamine;hydrochloride
CID 17206419
N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215378
4-[[(5-methyl-1H-imidazol-4-yl)methylamino]methyl]phenol
CID 114331453
N-[(4-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine
CID 103653224
N-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 4718091
4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole chloride
CID 53347275
N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)methanamine
CID 29031068
N-[(4-chlorophenyl)methyl]-3-(2-methylimidazol-1-yl)propan-1-amine
CID 19429371

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(5-methyl-1H-imidazol-4-yl)cyclopropyl]ethanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(5-methyl-1H-imidazol-4-yl)cyclopropyl]ethanamine (CID 46231557) is N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(5-methyl-1H-imidazol-4-yl)cyclopropyl]ethanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(5-methyl-1H-imidazol-4-yl)cyclopropyl]ethanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(5-methyl-1H-imidazol-4-yl)cyclopropyl]ethanamine is Cc1[nH]cnc1[C@@H]1C[C@H]1CCNCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(5-methyl-1H-imidazol-4-yl)cyclopropyl]ethanamine?
The InChIKey is NOSCCMUAADBXHH-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-11-16(20-10-19-11)15-8-13(15)6-7-18-9-12-2-4-14(17)5-3-12/h2-5,10,13,15,18H,6-9H2,1H3,(H,19,20)/t13-,15-/m1/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(5-methyl-1H-imidazol-4-yl)cyclopropyl]ethanamine?
N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(5-methyl-1H-imidazol-4-yl)cyclopropyl]ethanamine has a molecular weight of 289.81 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(5-methyl-1H-imidazol-4-yl)cyclopropyl]ethanamine is sourced from PubChem (CID 46231557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).