N-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride

C22H29Cl2N3O — CID 18349638

IUPACN-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride
SMILESCC(C)(NCCCn1ccnc1)c1ccc(OCc2ccccc2)cc1.Cl.Cl
InChIInChI=1S/C22H27N3O.2ClH/c1-22(2,24-13-6-15-25-16-14-23-18-25)20-9-11-21(12-10-20)26-17-19-7-4-3-5-8-19;;/h3-5,7-12,14,16,18,24H,6,13,15,17H2,1-2H3;2*1H
InChIKeyABPYJVOHDAHOFP-UHFFFAOYSA-N
MW422.40 g/mol
LogP5.22
Rot. Bonds9

About N-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride

N-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride (PubChem CID 18349638) has the molecular formula C22H29Cl2N3O and a molecular weight of 422.40 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride
PubChem CID18349638
Molecular FormulaC22H29Cl2N3O
Molecular Weight422.40 g/mol
Exact Mass421.17
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride
SMILESCC(C)(NCCCn1ccnc1)c1ccc(OCc2ccccc2)cc1.Cl.Cl
InChIInChI=1S/C22H27N3O.2ClH/c1-22(2,24-13-6-15-25-16-14-23-18-25)20-9-11-21(12-10-20)26-17-19-7-4-3-5-8-19;;/h3-5,7-12,14,16,18,24H,6,13,15,17H2,1-2H3;2*1H
InChIKeyABPYJVOHDAHOFP-UHFFFAOYSA-N
XLogP5.22
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.40
LogP ≤ 55.22
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-imidazol-1-ylpropyl)-2-[4-(4-phenylmethoxyphenyl)phenyl]propan-2-amine
CID 18349622
N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)propan-2-amine
CID 19429444
[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] pentanoate
CID 19429473
N-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethyl]-4-methoxybenzenesulfonamide
CID 18349562
3-imidazol-1-yl-1-(4-phenylmethoxyphenyl)-N-propan-2-ylpropan-1-amine
CID 67651862
1-(4-fluorophenoxy)-N-(3-imidazol-1-ylpropyl)-2-methylpropan-2-amine
CID 18349625
1-[4-(2-phenylmethoxyphenoxy)butyl]imidazole
CID 2995500
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155316
3-imidazol-1-yl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17156523
2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]pentanoic acid
CID 67612775
4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-N,N-dipropylbenzenesulfonamide
CID 18349761
3-ethyl-1-(3-imidazol-1-ylpropyl)-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42699795

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride (CID 18349638) is N-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride is CC(C)(NCCCn1ccnc1)c1ccc(OCc2ccccc2)cc1.Cl.Cl.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride?
The InChIKey is ABPYJVOHDAHOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O.2ClH/c1-22(2,24-13-6-15-25-16-14-23-18-25)20-9-11-21(12-10-20)26-17-19-7-4-3-5-8-19;;/h3-5,7-12,14,16,18,24H,6,13,15,17H2,1-2H3;2*1H.
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride?
N-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride has a molecular weight of 422.40 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride is sourced from PubChem (CID 18349638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).