N-[[3-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine

C15H20ClN3O — CID 115952959

IUPACN-[[3-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cccc(Cl)c1OCCCn1ccnc1
InChIInChI=1S/C15H20ClN3O/c1-2-17-11-13-5-3-6-14(16)15(13)20-10-4-8-19-9-7-18-12-19/h3,5-7,9,12,17H,2,4,8,10-11H2,1H3
InChIKeyQKJVBEOVOXNABN-UHFFFAOYSA-N
MW293.80 g/mol
LogP3.12
Rot. Bonds8

About N-[[3-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine

N-[[3-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine (PubChem CID 115952959) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is N-[[3-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine
PubChem CID115952959
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC NameN-[[3-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cccc(Cl)c1OCCCn1ccnc1
InChIInChI=1S/C15H20ClN3O/c1-2-17-11-13-5-3-6-14(16)15(13)20-10-4-8-19-9-7-18-12-19/h3,5-7,9,12,17H,2,4,8,10-11H2,1H3
InChIKeyQKJVBEOVOXNABN-UHFFFAOYSA-N
XLogP3.12
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methanol
CID 112612886
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17206128
N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61494562
1-[3-fluoro-2-(3-imidazol-1-ylpropoxy)phenyl]-N-methylmethanamine
CID 112608841
1-[2-(2-chloro-6-prop-2-enylphenoxy)ethyl]imidazole
CID 2993147
N-[(3,5-dichloro-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 29225349
N-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]ethanamine
CID 112609238
N-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine
CID 61494565
N-[[2-(2-ethoxyethoxy)-3-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 54848998
N-[[3-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]ethanamine
CID 103409133
N-[[3-chloro-2-(2-phenylethoxy)phenyl]methyl]ethanamine
CID 115952890
N-[(2-ethoxy-3-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155511

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine (CID 115952959) is N-[[3-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine is CCNCc1cccc(Cl)c1OCCCn1ccnc1.
What is the InChIKey of N-[[3-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine?
The InChIKey is QKJVBEOVOXNABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-2-17-11-13-5-3-6-14(16)15(13)20-10-4-8-19-9-7-18-12-19/h3,5-7,9,12,17H,2,4,8,10-11H2,1H3.
What are the key properties of N-[[3-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine?
N-[[3-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine has a molecular weight of 293.80 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 115952959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).