5-[3-(3-aminopropyl)phenyl]-N,N-dimethylpentanamide;(1R)-3-[3-(3-aminopropyl)phenyl]-1-(4-methylphenyl)propan-1-ol

C35H51N3O2 — CID 143800134

IUPAC5-[3-(3-aminopropyl)phenyl]-N,N-dimethylpentanamide;(1R)-3-[3-(3-aminopropyl)phenyl]-1-(4-methylphenyl)propan-1-ol
SMILESCN(C)C(=O)CCCCc1cccc(CCCN)c1.Cc1ccc([C@H](O)CCc2cccc(CCCN)c2)cc1
InChIInChI=1S/C19H25NO.C16H26N2O/c1-15-7-10-18(11-8-15)19(21)12-9-17-5-2-4-16(14-17)6-3-13-20;1-18(2)16(19)11-4-3-7-14-8-5-9-15(13-14)10-6-12-17/h2,4-5,7-8,10-11,14,19,21H,3,6,9,12-13,20H2,1H3;5,8-9,13H,3-4,6-7,10-12,17H2,1-2H3/t19-;/m1./s1
InChIKeyJWRTXIIVHCKOLW-FSRHSHDFSA-N
MW545.81 g/mol
LogP5.93
Rot. Bonds15

About 5-[3-(3-aminopropyl)phenyl]-N,N-dimethylpentanamide;(1R)-3-[3-(3-aminopropyl)phenyl]-1-(4-methylphenyl)propan-1-ol

5-[3-(3-aminopropyl)phenyl]-N,N-dimethylpentanamide;(1R)-3-[3-(3-aminopropyl)phenyl]-1-(4-methylphenyl)propan-1-ol (PubChem CID 143800134) has the molecular formula C35H51N3O2 and a molecular weight of 545.81 g/mol. Its IUPAC name is 5-[3-(3-aminopropyl)phenyl]-N,N-dimethylpentanamide;(1R)-3-[3-(3-aminopropyl)phenyl]-1-(4-methylphenyl)propan-1-ol.

Molecular Properties

Compound Name5-[3-(3-aminopropyl)phenyl]-N,N-dimethylpentanamide;(1R)-3-[3-(3-aminopropyl)phenyl]-1-(4-methylphenyl)propan-1-ol
PubChem CID143800134
Molecular FormulaC35H51N3O2
Molecular Weight545.81 g/mol
Exact Mass545.40
IUPAC Name5-[3-(3-aminopropyl)phenyl]-N,N-dimethylpentanamide;(1R)-3-[3-(3-aminopropyl)phenyl]-1-(4-methylphenyl)propan-1-ol
SMILESCN(C)C(=O)CCCCc1cccc(CCCN)c1.Cc1ccc([C@H](O)CCc2cccc(CCCN)c2)cc1
InChIInChI=1S/C19H25NO.C16H26N2O/c1-15-7-10-18(11-8-15)19(21)12-9-17-5-2-4-16(14-17)6-3-13-20;1-18(2)16(19)11-4-3-7-14-8-5-9-15(13-14)10-6-12-17/h2,4-5,7-8,10-11,14,19,21H,3,6,9,12-13,20H2,1H3;5,8-9,13H,3-4,6-7,10-12,17H2,1-2H3/t19-;/m1./s1
InChIKeyJWRTXIIVHCKOLW-FSRHSHDFSA-N
XLogP5.93
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.81
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-aminopropyl)phenyl]-N,N-dimethylpentanamide;(1R)-3-[3-(3-aminopropyl)phenyl]-1-(4-methylphenyl)propan-1-ol?
The IUPAC name of 5-[3-(3-aminopropyl)phenyl]-N,N-dimethylpentanamide;(1R)-3-[3-(3-aminopropyl)phenyl]-1-(4-methylphenyl)propan-1-ol (CID 143800134) is 5-[3-(3-aminopropyl)phenyl]-N,N-dimethylpentanamide;(1R)-3-[3-(3-aminopropyl)phenyl]-1-(4-methylphenyl)propan-1-ol.
What is the SMILES notation for 5-[3-(3-aminopropyl)phenyl]-N,N-dimethylpentanamide;(1R)-3-[3-(3-aminopropyl)phenyl]-1-(4-methylphenyl)propan-1-ol?
The canonical SMILES for 5-[3-(3-aminopropyl)phenyl]-N,N-dimethylpentanamide;(1R)-3-[3-(3-aminopropyl)phenyl]-1-(4-methylphenyl)propan-1-ol is CN(C)C(=O)CCCCc1cccc(CCCN)c1.Cc1ccc([C@H](O)CCc2cccc(CCCN)c2)cc1.
What is the InChIKey of 5-[3-(3-aminopropyl)phenyl]-N,N-dimethylpentanamide;(1R)-3-[3-(3-aminopropyl)phenyl]-1-(4-methylphenyl)propan-1-ol?
The InChIKey is JWRTXIIVHCKOLW-FSRHSHDFSA-N. The full InChI is InChI=1S/C19H25NO.C16H26N2O/c1-15-7-10-18(11-8-15)19(21)12-9-17-5-2-4-16(14-17)6-3-13-20;1-18(2)16(19)11-4-3-7-14-8-5-9-15(13-14)10-6-12-17/h2,4-5,7-8,10-11,14,19,21H,3,6,9,12-13,20H2,1H3;5,8-9,13H,3-4,6-7,10-12,17H2,1-2H3/t19-;/m1./s1.
What are the key properties of 5-[3-(3-aminopropyl)phenyl]-N,N-dimethylpentanamide;(1R)-3-[3-(3-aminopropyl)phenyl]-1-(4-methylphenyl)propan-1-ol?
5-[3-(3-aminopropyl)phenyl]-N,N-dimethylpentanamide;(1R)-3-[3-(3-aminopropyl)phenyl]-1-(4-methylphenyl)propan-1-ol has a molecular weight of 545.81 g/mol, XLogP of 5.93, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-aminopropyl)phenyl]-N,N-dimethylpentanamide;(1R)-3-[3-(3-aminopropyl)phenyl]-1-(4-methylphenyl)propan-1-ol is sourced from PubChem (CID 143800134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).