N-butyl-3-methylaniline;phenol

C17H23NO — CID 18006904

IUPACN-butyl-3-methylaniline;phenol
SMILESCCCCNc1cccc(C)c1.Oc1ccccc1
InChIInChI=1S/C11H17N.C6H6O/c1-3-4-8-12-11-7-5-6-10(2)9-11;7-6-4-2-1-3-5-6/h5-7,9,12H,3-4,8H2,1-2H3;1-5,7H
InChIKeyQPXWYJAHUIMYSC-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.60
Rot. Bonds4

About N-butyl-3-methylaniline;phenol

N-butyl-3-methylaniline;phenol (PubChem CID 18006904) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is N-butyl-3-methylaniline;phenol.

Molecular Properties

Compound NameN-butyl-3-methylaniline;phenol
PubChem CID18006904
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC NameN-butyl-3-methylaniline;phenol
SMILESCCCCNc1cccc(C)c1.Oc1ccccc1
InChIInChI=1S/C11H17N.C6H6O/c1-3-4-8-12-11-7-5-6-10(2)9-11;7-6-4-2-1-3-5-6/h5-7,9,12H,3-4,8H2,1-2H3;1-5,7H
InChIKeyQPXWYJAHUIMYSC-UHFFFAOYSA-N
XLogP4.60
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-butyl-3-methylaniline;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-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine
CID 56650104
6-(3-methylanilino)hexan-3-one
CID 10798292
1-N,3-N-dipentylbenzene-1,3-diamine
CID 19708209
2-[3-(3-methylanilino)propylamino]ethanol
CID 142203244
4-(butylamino)-N-(3-methylphenyl)pyridine-2-carboxamide
CID 109202744
3-(3-phenylpropylamino)phenol
CID 28722963
3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087126
N-[3-(3-methylphenyl)propyl]aniline
CID 62365007
N-butyl-N-methyl-3-(3-methylanilino)propanamide
CID 109032339
N-nonadecylaniline
CID 54509054
N-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine
CID 54806257
5-(3-methylanilino)-1-sulfanylpentan-2-ol
CID 25211618

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-methylaniline;phenol?
The IUPAC name of N-butyl-3-methylaniline;phenol (CID 18006904) is N-butyl-3-methylaniline;phenol.
What is the SMILES notation for N-butyl-3-methylaniline;phenol?
The canonical SMILES for N-butyl-3-methylaniline;phenol is CCCCNc1cccc(C)c1.Oc1ccccc1.
What is the InChIKey of N-butyl-3-methylaniline;phenol?
The InChIKey is QPXWYJAHUIMYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N.C6H6O/c1-3-4-8-12-11-7-5-6-10(2)9-11;7-6-4-2-1-3-5-6/h5-7,9,12H,3-4,8H2,1-2H3;1-5,7H.
What are the key properties of N-butyl-3-methylaniline;phenol?
N-butyl-3-methylaniline;phenol has a molecular weight of 257.38 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methylaniline;phenol is sourced from PubChem (CID 18006904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).