2-[(1S)-1-[2-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]anilino]ethyl]phenol

C27H28N2O — CID 71049454

IUPAC2-[(1S)-1-[2-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]anilino]ethyl]phenol
SMILESC[C@H](Nc1ccccc1CN[C@@H](C)c1cccc2ccccc12)c1ccccc1O
InChIInChI=1S/C27H28N2O/c1-19(23-15-9-12-21-10-3-5-14-25(21)23)28-18-22-11-4-7-16-26(22)29-20(2)24-13-6-8-17-27(24)30/h3-17,19-20,28-30H,18H2,1-2H3/t19-,20-/m0/s1
InChIKeyOZOYNHQNAUVUPF-PMACEKPBSA-N
MW396.53 g/mol
LogP6.57
Rot. Bonds7

About 2-[(1S)-1-[2-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]anilino]ethyl]phenol

2-[(1S)-1-[2-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]anilino]ethyl]phenol (PubChem CID 71049454) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-[(1S)-1-[2-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]anilino]ethyl]phenol.

Molecular Properties

Compound Name2-[(1S)-1-[2-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]anilino]ethyl]phenol
PubChem CID71049454
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name2-[(1S)-1-[2-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]anilino]ethyl]phenol
SMILESC[C@H](Nc1ccccc1CN[C@@H](C)c1cccc2ccccc12)c1ccccc1O
InChIInChI=1S/C27H28N2O/c1-19(23-15-9-12-21-10-3-5-14-25(21)23)28-18-22-11-4-7-16-26(22)29-20(2)24-13-6-8-17-27(24)30/h3-17,19-20,28-30H,18H2,1-2H3/t19-,20-/m0/s1
InChIKeyOZOYNHQNAUVUPF-PMACEKPBSA-N
XLogP6.57
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(1S)-1-[2-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]anilino]ethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-iodophenyl)methyl]-1-naphthalen-1-ylethanamine
CID 68766120
[2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 102221604
2-methyl-N-(1-naphthalen-1-ylethyl)aniline
CID 43103327
[2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfinylphenyl]methanol
CID 101480064
2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohepta-2,4,6-trien-1-one
CID 15066371
(1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine
CID 30624665
N-[(2-fluoro-5-methylphenyl)methyl]-1-naphthalen-1-ylethanamine
CID 143626004
N-[(4-fluorophenyl)methyl]-1-naphthalen-1-ylethanamine
CID 43178671
[2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
CID 102221605
2-[1-(2-methylsulfanylanilino)ethyl]phenol
CID 43683498
3-methyl-1-(1-naphthalen-1-ylethylamino)butan-2-ol
CID 115677077
3-[[(1S)-1-naphthalen-1-ylethyl]amino]propan-1-ol
CID 28714573

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]anilino]ethyl]phenol?
The IUPAC name of 2-[(1S)-1-[2-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]anilino]ethyl]phenol (CID 71049454) is 2-[(1S)-1-[2-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]anilino]ethyl]phenol.
What is the SMILES notation for 2-[(1S)-1-[2-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]anilino]ethyl]phenol?
The canonical SMILES for 2-[(1S)-1-[2-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]anilino]ethyl]phenol is C[C@H](Nc1ccccc1CN[C@@H](C)c1cccc2ccccc12)c1ccccc1O.
What is the InChIKey of 2-[(1S)-1-[2-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]anilino]ethyl]phenol?
The InChIKey is OZOYNHQNAUVUPF-PMACEKPBSA-N. The full InChI is InChI=1S/C27H28N2O/c1-19(23-15-9-12-21-10-3-5-14-25(21)23)28-18-22-11-4-7-16-26(22)29-20(2)24-13-6-8-17-27(24)30/h3-17,19-20,28-30H,18H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of 2-[(1S)-1-[2-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]anilino]ethyl]phenol?
2-[(1S)-1-[2-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]anilino]ethyl]phenol has a molecular weight of 396.53 g/mol, XLogP of 6.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[2-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]anilino]ethyl]phenol is sourced from PubChem (CID 71049454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).