N-[1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]ethyl]propan-1-amine

C16H22ClN3 — CID 62911199

IUPACN-[1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(-n2cnc(C)c2C)c(Cl)c1
InChIInChI=1S/C16H22ClN3/c1-5-8-18-12(3)14-6-7-16(15(17)9-14)20-10-19-11(2)13(20)4/h6-7,9-10,12,18H,5,8H2,1-4H3
InChIKeyJSCPYJSLQINOPC-UHFFFAOYSA-N
MW291.83 g/mol
LogP4.20
Rot. Bonds5

About N-[1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]ethyl]propan-1-amine

N-[1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]ethyl]propan-1-amine (PubChem CID 62911199) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is N-[1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]ethyl]propan-1-amine
PubChem CID62911199
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC NameN-[1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(-n2cnc(C)c2C)c(Cl)c1
InChIInChI=1S/C16H22ClN3/c1-5-8-18-12(3)14-6-7-16(15(17)9-14)20-10-19-11(2)13(20)4/h6-7,9-10,12,18H,5,8H2,1-4H3
InChIKeyJSCPYJSLQINOPC-UHFFFAOYSA-N
XLogP4.20
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[3-(4,5-dimethylimidazol-1-yl)phenyl]ethyl]propan-1-amine
CID 79170436
N-[1-(3-chloro-4-piperidin-1-ylphenyl)ethyl]propan-1-amine
CID 62908479
1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol
CID 106670009
3-chloro-4-(4,5-dimethylimidazol-1-yl)aniline
CID 62351582
[1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]piperidin-4-yl]methanol
CID 62909344
1-[2-(4,5-dimethylimidazol-1-yl)phenyl]-N-propylpropan-1-amine
CID 115995444
1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]-4-methylpiperidin-3-ol
CID 102958837
N-[1-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]propan-1-amine
CID 66021245
N-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-1-amine
CID 114854519
N-[[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]methyl]cyclopropanamine
CID 81150635
N-[1-[3-chloro-4-(4-methylphenoxy)phenyl]ethyl]propan-1-amine
CID 63533466
N-[1-[3-(3,4-dichlorophenyl)phenyl]ethyl]propan-1-amine
CID 63424974

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]ethyl]propan-1-amine (CID 62911199) is N-[1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(-n2cnc(C)c2C)c(Cl)c1.
What is the InChIKey of N-[1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]ethyl]propan-1-amine?
The InChIKey is JSCPYJSLQINOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-5-8-18-12(3)14-6-7-16(15(17)9-14)20-10-19-11(2)13(20)4/h6-7,9-10,12,18H,5,8H2,1-4H3.
What are the key properties of N-[1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]ethyl]propan-1-amine?
N-[1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]ethyl]propan-1-amine has a molecular weight of 291.83 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 62911199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).