N-[2-(2-chloro-4-methylphenyl)-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine

C16H22ClN3 — CID 106866577

IUPACN-[2-(2-chloro-4-methylphenyl)-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(C)cc1Cl)c1cncn1C
InChIInChI=1S/C16H22ClN3/c1-4-7-19-15(16-10-18-11-20(16)3)9-13-6-5-12(2)8-14(13)17/h5-6,8,10-11,15,19H,4,7,9H2,1-3H3
InChIKeyBBEJUZYRUBTVPO-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.67
Rot. Bonds6

About N-[2-(2-chloro-4-methylphenyl)-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine

N-[2-(2-chloro-4-methylphenyl)-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine (PubChem CID 106866577) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is N-[2-(2-chloro-4-methylphenyl)-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloro-4-methylphenyl)-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine
PubChem CID106866577
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC NameN-[2-(2-chloro-4-methylphenyl)-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(C)cc1Cl)c1cncn1C
InChIInChI=1S/C16H22ClN3/c1-4-7-19-15(16-10-18-11-20(16)3)9-13-6-5-12(2)8-14(13)17/h5-6,8,10-11,15,19H,4,7,9H2,1-3H3
InChIKeyBBEJUZYRUBTVPO-UHFFFAOYSA-N
XLogP3.67
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-methoxy-5-methylphenyl)-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine
CID 82887282
2-(2,5-dimethylphenyl)-N-ethyl-1-(3-methylimidazol-4-yl)ethanamine
CID 82902496
N-[2-(2-chloro-4-methylphenyl)-1-(3-fluoro-4-pyridinyl)ethyl]propan-1-amine
CID 106866904
N-[2-(2-methoxyphenyl)-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine
CID 82903206
2-(2-chloro-4-methylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine
CID 106866129
N-[2-(2-chloro-4-methylphenyl)-1-(2-methylphenyl)ethyl]propan-1-amine
CID 106866272
N-[1-(3-methylimidazol-4-yl)-2-pyridin-2-ylethyl]propan-1-amine
CID 82903504
N-[2-(2-chloro-4-methylphenyl)-1-(5-ethylfuran-2-yl)ethyl]propan-1-amine
CID 106867205
N-[2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 106867157
3-ethyl-1-(3-methylimidazol-4-yl)-N-propylpentan-1-amine
CID 82923031
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2-chloro-4-methylphenyl)ethyl]propan-1-amine
CID 106867945
3-[(2-chloro-4-methylphenyl)methyl]-4-methyl-N-propylpentan-2-amine
CID 106865003

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-methylphenyl)-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-chloro-4-methylphenyl)-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine (CID 106866577) is N-[2-(2-chloro-4-methylphenyl)-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-chloro-4-methylphenyl)-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-chloro-4-methylphenyl)-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(C)cc1Cl)c1cncn1C.
What is the InChIKey of N-[2-(2-chloro-4-methylphenyl)-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine?
The InChIKey is BBEJUZYRUBTVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-4-7-19-15(16-10-18-11-20(16)3)9-13-6-5-12(2)8-14(13)17/h5-6,8,10-11,15,19H,4,7,9H2,1-3H3.
What are the key properties of N-[2-(2-chloro-4-methylphenyl)-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine?
N-[2-(2-chloro-4-methylphenyl)-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine has a molecular weight of 291.83 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-methylphenyl)-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 106866577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).