3-imidazol-1-yl-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine

C18H27N3O2 — CID 54848745

IUPAC3-imidazol-1-yl-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine
SMILESCOc1cc(CNCCCn2ccnc2)ccc1OCC(C)C
InChIInChI=1S/C18H27N3O2/c1-15(2)13-23-17-6-5-16(11-18(17)22-3)12-19-7-4-9-21-10-8-20-14-21/h5-6,8,10-11,14-15,19H,4,7,9,12-13H2,1-3H3
InChIKeyLAHDMIWAJBXVDX-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.11
Rot. Bonds10

About 3-imidazol-1-yl-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine

3-imidazol-1-yl-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine (PubChem CID 54848745) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-imidazol-1-yl-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine
PubChem CID54848745
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name3-imidazol-1-yl-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine
SMILESCOc1cc(CNCCCn2ccnc2)ccc1OCC(C)C
InChIInChI=1S/C18H27N3O2/c1-15(2)13-23-17-6-5-16(11-18(17)22-3)12-19-7-4-9-21-10-8-20-14-21/h5-6,8,10-11,14-15,19H,4,7,9,12-13H2,1-3H3
InChIKeyLAHDMIWAJBXVDX-UHFFFAOYSA-N
XLogP3.11
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-imidazol-1-yl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 54848716
3-imidazol-1-yl-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17156153
3-imidazol-1-yl-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]propan-1-amine;hydrochloride
CID 17156431
N-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]ethanamine
CID 61494612
N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155358
N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17156201
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine
CID 54807740
2-ethoxy-4-[(3-imidazol-1-ylpropylamino)methyl]phenol
CID 28832019
3-imidazol-1-yl-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine
CID 17212470
1-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 19623019
2-methoxy-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]ethanamine
CID 39366584
N-[(3-bromo-4-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 29222813

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of 3-imidazol-1-yl-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine (CID 54848745) is 3-imidazol-1-yl-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-imidazol-1-yl-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-imidazol-1-yl-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine is COc1cc(CNCCCn2ccnc2)ccc1OCC(C)C.
What is the InChIKey of 3-imidazol-1-yl-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine?
The InChIKey is LAHDMIWAJBXVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-15(2)13-23-17-6-5-16(11-18(17)22-3)12-19-7-4-9-21-10-8-20-14-21/h5-6,8,10-11,14-15,19H,4,7,9,12-13H2,1-3H3.
What are the key properties of 3-imidazol-1-yl-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine?
3-imidazol-1-yl-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine has a molecular weight of 317.43 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 54848745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).