3-[3-[(4-chlorophenyl)methyl-methylamino]propoxy]aniline

C17H21ClN2O — CID 61414637

IUPAC3-[3-[(4-chlorophenyl)methyl-methylamino]propoxy]aniline
SMILESCN(CCCOc1cccc(N)c1)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O/c1-20(13-14-6-8-15(18)9-7-14)10-3-11-21-17-5-2-4-16(19)12-17/h2,4-9,12H,3,10-11,13,19H2,1H3
InChIKeyVBZZBQNNPLPGLS-UHFFFAOYSA-N
MW304.82 g/mol
LogP3.82
Rot. Bonds7

About 3-[3-[(4-chlorophenyl)methyl-methylamino]propoxy]aniline

3-[3-[(4-chlorophenyl)methyl-methylamino]propoxy]aniline (PubChem CID 61414637) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)methyl-methylamino]propoxy]aniline.

Molecular Properties

Compound Name3-[3-[(4-chlorophenyl)methyl-methylamino]propoxy]aniline
PubChem CID61414637
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name3-[3-[(4-chlorophenyl)methyl-methylamino]propoxy]aniline
SMILESCN(CCCOc1cccc(N)c1)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O/c1-20(13-14-6-8-15(18)9-7-14)10-3-11-21-17-5-2-4-16(19)12-17/h2,4-9,12H,3,10-11,13,19H2,1H3
InChIKeyVBZZBQNNPLPGLS-UHFFFAOYSA-N
XLogP3.82
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(3-chlorophenyl)methyl-methylamino]ethoxy]aniline
CID 61413705
3-[2-[(4-ethylphenyl)methyl-methylamino]ethoxy]aniline
CID 43587259
3-[3-[(3-bromophenyl)methyl-methylamino]propoxy]aniline
CID 61415944
3-[[methyl(3-phenoxypropyl)amino]methyl]aniline
CID 62935749
2-[3-(3-aminophenoxy)propyl-methylamino]-N,N-dimethylacetamide
CID 43374542
3-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propoxy]aniline
CID 61438287
5-[3-(3-aminophenoxy)propyl-methylamino]pentan-1-ol
CID 107198256
3-[3-[methyl(propan-2-yl)amino]propoxy]aniline
CID 43365525
N-benzyl-3-(3-ethoxyphenoxy)-N-methylpropan-1-amine
CID 2182253
3-chloro-N-[(4-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 61414656
3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid
CID 122028769
3-[2-(dimethylamino)ethoxy]aniline;dihydrochloride
CID 66649609

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenyl)methyl-methylamino]propoxy]aniline?
The IUPAC name of 3-[3-[(4-chlorophenyl)methyl-methylamino]propoxy]aniline (CID 61414637) is 3-[3-[(4-chlorophenyl)methyl-methylamino]propoxy]aniline.
What is the SMILES notation for 3-[3-[(4-chlorophenyl)methyl-methylamino]propoxy]aniline?
The canonical SMILES for 3-[3-[(4-chlorophenyl)methyl-methylamino]propoxy]aniline is CN(CCCOc1cccc(N)c1)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[3-[(4-chlorophenyl)methyl-methylamino]propoxy]aniline?
The InChIKey is VBZZBQNNPLPGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-20(13-14-6-8-15(18)9-7-14)10-3-11-21-17-5-2-4-16(19)12-17/h2,4-9,12H,3,10-11,13,19H2,1H3.
What are the key properties of 3-[3-[(4-chlorophenyl)methyl-methylamino]propoxy]aniline?
3-[3-[(4-chlorophenyl)methyl-methylamino]propoxy]aniline has a molecular weight of 304.82 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chlorophenyl)methyl-methylamino]propoxy]aniline is sourced from PubChem (CID 61414637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).