3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine

C18H27N3O — CID 54848865

IUPAC3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine
SMILESCCCCCOc1cccc(CNCCCn2ccnc2)c1
InChIInChI=1S/C18H27N3O/c1-2-3-4-13-22-18-8-5-7-17(14-18)15-19-9-6-11-21-12-10-20-16-21/h5,7-8,10,12,14,16,19H,2-4,6,9,11,13,15H2,1H3
InChIKeyPGCPJORPSIGNQN-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.63
Rot. Bonds11

About 3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine

3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine (PubChem CID 54848865) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine
PubChem CID54848865
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine
SMILESCCCCCOc1cccc(CNCCCn2ccnc2)c1
InChIInChI=1S/C18H27N3O/c1-2-3-4-13-22-18-8-5-7-17(14-18)15-19-9-6-11-21-12-10-20-16-21/h5,7-8,10,12,14,16,19H,2-4,6,9,11,13,15H2,1H3
InChIKeyPGCPJORPSIGNQN-UHFFFAOYSA-N
XLogP3.63
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.63
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

N-[(3-ethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155517
N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61494562
3-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17155515
3-imidazol-1-yl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-1-amine
CID 54848934
3-imidazol-1-yl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17156523
N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine
CID 54847860
2-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]ethanamine
CID 60657937
N-[(3-bromo-4-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 29222813
N-[(3,5-dimethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 28832043
N-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]propan-2-amine
CID 60882800
N-[2-(4-butylphenoxy)ethyl]-3-imidazol-1-ylpropan-1-amine
CID 18349593
1-[4-(3-methylphenoxy)butyl]imidazole
CID 2841395

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine (CID 54848865) is 3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine is CCCCCOc1cccc(CNCCCn2ccnc2)c1.
What is the InChIKey of 3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine?
The InChIKey is PGCPJORPSIGNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-2-3-4-13-22-18-8-5-7-17(14-18)15-19-9-6-11-21-12-10-20-16-21/h5,7-8,10,12,14,16,19H,2-4,6,9,11,13,15H2,1H3.
What are the key properties of 3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine?
3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine has a molecular weight of 301.43 g/mol, XLogP of 3.63, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 54848865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).