4-[3-[(cyclopropylamino)methyl]phenoxy]aniline

C16H18N2O — CID 116996638

IUPAC4-[3-[(cyclopropylamino)methyl]phenoxy]aniline
SMILESNc1ccc(Oc2cccc(CNC3CC3)c2)cc1
InChIInChI=1S/C16H18N2O/c17-13-4-8-15(9-5-13)19-16-3-1-2-12(10-16)11-18-14-6-7-14/h1-5,8-10,14,18H,6-7,11,17H2
InChIKeyPGYWLWMZAHIEQR-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.31
Rot. Bonds5

About 4-[3-[(cyclopropylamino)methyl]phenoxy]aniline

4-[3-[(cyclopropylamino)methyl]phenoxy]aniline (PubChem CID 116996638) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[3-[(cyclopropylamino)methyl]phenoxy]aniline.

Molecular Properties

Compound Name4-[3-[(cyclopropylamino)methyl]phenoxy]aniline
PubChem CID116996638
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name4-[3-[(cyclopropylamino)methyl]phenoxy]aniline
SMILESNc1ccc(Oc2cccc(CNC3CC3)c2)cc1
InChIInChI=1S/C16H18N2O/c17-13-4-8-15(9-5-13)19-16-3-1-2-12(10-16)11-18-14-6-7-14/h1-5,8-10,14,18H,6-7,11,17H2
InChIKeyPGYWLWMZAHIEQR-UHFFFAOYSA-N
XLogP3.31
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[3-[(cyclopropylamino)methyl]phenoxy]aniline 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-[(3-cyclopropyloxyphenyl)methyl]cyclopropanamine
CID 114521707
N-[(3-cycloheptyloxyphenyl)methyl]cyclopropanamine
CID 82927729
N-[[3-(3-bromo-5-fluorophenoxy)phenyl]methyl]cyclopropanamine
CID 81331912
N-[[3-(3-nitrophenoxy)phenyl]methyl]cyclopropanamine
CID 63942130
N-[[3-(2,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine
CID 63941329
N-[[3-(5-bromo-2,3-difluorophenoxy)phenyl]methyl]cyclopropanamine
CID 107100596
N-[[4-(3,5-dimethylphenoxy)phenyl]methyl]cyclopropanamine
CID 43283085
N-[(3-pyrimidin-2-yloxyphenyl)methyl]cycloheptanamine
CID 17213620
4-[3-(4-aminophenoxy)phenoxy]aniline;benzene-1,4-diamine
CID 158070504
N-[[3-(2-phenylethoxy)phenyl]methyl]cyclopropanamine
CID 39366699
3-[3-[(cyclopropylamino)methyl]phenoxy]propanamide
CID 43278492
2-[3-[(cyclopropylamino)methyl]phenoxy]butanamide
CID 55131413

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(cyclopropylamino)methyl]phenoxy]aniline?
The IUPAC name of 4-[3-[(cyclopropylamino)methyl]phenoxy]aniline (CID 116996638) is 4-[3-[(cyclopropylamino)methyl]phenoxy]aniline.
What is the SMILES notation for 4-[3-[(cyclopropylamino)methyl]phenoxy]aniline?
The canonical SMILES for 4-[3-[(cyclopropylamino)methyl]phenoxy]aniline is Nc1ccc(Oc2cccc(CNC3CC3)c2)cc1.
What is the InChIKey of 4-[3-[(cyclopropylamino)methyl]phenoxy]aniline?
The InChIKey is PGYWLWMZAHIEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c17-13-4-8-15(9-5-13)19-16-3-1-2-12(10-16)11-18-14-6-7-14/h1-5,8-10,14,18H,6-7,11,17H2.
What are the key properties of 4-[3-[(cyclopropylamino)methyl]phenoxy]aniline?
4-[3-[(cyclopropylamino)methyl]phenoxy]aniline has a molecular weight of 254.33 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(cyclopropylamino)methyl]phenoxy]aniline is sourced from PubChem (CID 116996638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).