3-chloro-4-ethoxy-N-(1H-indol-6-ylmethyl)aniline

C17H17ClN2O — CID 102910079

IUPAC3-chloro-4-ethoxy-N-(1H-indol-6-ylmethyl)aniline
SMILESCCOc1ccc(NCc2ccc3cc[nH]c3c2)cc1Cl
InChIInChI=1S/C17H17ClN2O/c1-2-21-17-6-5-14(10-15(17)18)20-11-12-3-4-13-7-8-19-16(13)9-12/h3-10,19-20H,2,11H2,1H3
InChIKeySPLWPLJGTSZKIB-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.83
Rot. Bonds5

About 3-chloro-4-ethoxy-N-(1H-indol-6-ylmethyl)aniline

3-chloro-4-ethoxy-N-(1H-indol-6-ylmethyl)aniline (PubChem CID 102910079) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-(1H-indol-6-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-(1H-indol-6-ylmethyl)aniline
PubChem CID102910079
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name3-chloro-4-ethoxy-N-(1H-indol-6-ylmethyl)aniline
SMILESCCOc1ccc(NCc2ccc3cc[nH]c3c2)cc1Cl
InChIInChI=1S/C17H17ClN2O/c1-2-21-17-6-5-14(10-15(17)18)20-11-12-3-4-13-7-8-19-16(13)9-12/h3-10,19-20H,2,11H2,1H3
InChIKeySPLWPLJGTSZKIB-UHFFFAOYSA-N
XLogP4.83
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-chloro-4-ethoxy-N-(1H-indol-6-ylmethyl)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

4-bromo-3-chloro-N-(1H-indol-6-ylmethyl)aniline
CID 107619291
2-chloro-4-N-(1H-indol-6-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 102910164
3-chloro-N-(1H-indol-5-ylmethyl)-4-methoxyaniline
CID 102909165
3-chloro-N-(1H-indol-6-ylmethyl)-4-nitroaniline
CID 102911732
3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 60944153
N-(1H-indol-6-ylmethyl)-3-iodo-4-methylaniline
CID 102909680
3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 54864079
N-(1H-indol-6-ylmethyl)aniline
CID 29012556
3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline
CID 66413799
N-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenoxyaniline
CID 126124597
3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409189
4-bromo-3-chloro-N-(1H-indol-5-ylmethyl)aniline
CID 107619194

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-(1H-indol-6-ylmethyl)aniline?
The IUPAC name of 3-chloro-4-ethoxy-N-(1H-indol-6-ylmethyl)aniline (CID 102910079) is 3-chloro-4-ethoxy-N-(1H-indol-6-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-ethoxy-N-(1H-indol-6-ylmethyl)aniline?
The canonical SMILES for 3-chloro-4-ethoxy-N-(1H-indol-6-ylmethyl)aniline is CCOc1ccc(NCc2ccc3cc[nH]c3c2)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-(1H-indol-6-ylmethyl)aniline?
The InChIKey is SPLWPLJGTSZKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-2-21-17-6-5-14(10-15(17)18)20-11-12-3-4-13-7-8-19-16(13)9-12/h3-10,19-20H,2,11H2,1H3.
What are the key properties of 3-chloro-4-ethoxy-N-(1H-indol-6-ylmethyl)aniline?
3-chloro-4-ethoxy-N-(1H-indol-6-ylmethyl)aniline has a molecular weight of 300.79 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-(1H-indol-6-ylmethyl)aniline is sourced from PubChem (CID 102910079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).