2-[N-benzyl-4-[2-(benzylamino)ethyl]anilino]-1-phenylethanol

C30H32N2O — CID 174455826

IUPAC2-[N-benzyl-4-[2-(benzylamino)ethyl]anilino]-1-phenylethanol
SMILESOC(CN(Cc1ccccc1)c1ccc(CCNCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C30H32N2O/c33-30(28-14-8-3-9-15-28)24-32(23-27-12-6-2-7-13-27)29-18-16-25(17-19-29)20-21-31-22-26-10-4-1-5-11-26/h1-19,30-31,33H,20-24H2
InChIKeyRKHSVVNPUJMFSS-UHFFFAOYSA-N
MW436.60 g/mol
LogP5.76
Rot. Bonds11

About 2-[N-benzyl-4-[2-(benzylamino)ethyl]anilino]-1-phenylethanol

2-[N-benzyl-4-[2-(benzylamino)ethyl]anilino]-1-phenylethanol (PubChem CID 174455826) has the molecular formula C30H32N2O and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-[N-benzyl-4-[2-(benzylamino)ethyl]anilino]-1-phenylethanol.

Molecular Properties

Compound Name2-[N-benzyl-4-[2-(benzylamino)ethyl]anilino]-1-phenylethanol
PubChem CID174455826
Molecular FormulaC30H32N2O
Molecular Weight436.60 g/mol
Exact Mass436.25
IUPAC Name2-[N-benzyl-4-[2-(benzylamino)ethyl]anilino]-1-phenylethanol
SMILESOC(CN(Cc1ccccc1)c1ccc(CCNCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C30H32N2O/c33-30(28-14-8-3-9-15-28)24-32(23-27-12-6-2-7-13-27)29-18-16-25(17-19-29)20-21-31-22-26-10-4-1-5-11-26/h1-19,30-31,33H,20-24H2
InChIKeyRKHSVVNPUJMFSS-UHFFFAOYSA-N
XLogP5.76
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-[(2-phenylethylamino)methyl]aniline;oxalic acid
CID 163327241
(1R)-1-phenyl-3-(2-phenylethylamino)propan-1-ol
CID 94271411
methyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate
CID 67135892
N-[(4-ethylphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17289928
N-benzyl-2-(4-propylphenyl)ethanamine
CID 68807440
N-[[4-(2-methylpropyl)phenyl]methyl]-2-phenylethanamine
CID 79017859
2-[4-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 103234125
CID 16686302
CID 16686302
N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17053119
4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate
CID 158348022
N-benzyl-2-phenylethanamine;isothiocyanic acid
CID 87452788
N-benzyl-2-phenylethanamine;butane-1,4-diamine
CID 23298616

Frequently Asked Questions

What is the IUPAC name of 2-[N-benzyl-4-[2-(benzylamino)ethyl]anilino]-1-phenylethanol?
The IUPAC name of 2-[N-benzyl-4-[2-(benzylamino)ethyl]anilino]-1-phenylethanol (CID 174455826) is 2-[N-benzyl-4-[2-(benzylamino)ethyl]anilino]-1-phenylethanol.
What is the SMILES notation for 2-[N-benzyl-4-[2-(benzylamino)ethyl]anilino]-1-phenylethanol?
The canonical SMILES for 2-[N-benzyl-4-[2-(benzylamino)ethyl]anilino]-1-phenylethanol is OC(CN(Cc1ccccc1)c1ccc(CCNCc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 2-[N-benzyl-4-[2-(benzylamino)ethyl]anilino]-1-phenylethanol?
The InChIKey is RKHSVVNPUJMFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O/c33-30(28-14-8-3-9-15-28)24-32(23-27-12-6-2-7-13-27)29-18-16-25(17-19-29)20-21-31-22-26-10-4-1-5-11-26/h1-19,30-31,33H,20-24H2.
What are the key properties of 2-[N-benzyl-4-[2-(benzylamino)ethyl]anilino]-1-phenylethanol?
2-[N-benzyl-4-[2-(benzylamino)ethyl]anilino]-1-phenylethanol has a molecular weight of 436.60 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-benzyl-4-[2-(benzylamino)ethyl]anilino]-1-phenylethanol is sourced from PubChem (CID 174455826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).