4-chloro-3-[(7-ethylindol-1-yl)methyl]aniline

C17H17ClN2 — CID 43169098

IUPAC4-chloro-3-[(7-ethylindol-1-yl)methyl]aniline
SMILESCCc1cccc2ccn(Cc3cc(N)ccc3Cl)c12
InChIInChI=1S/C17H17ClN2/c1-2-12-4-3-5-13-8-9-20(17(12)13)11-14-10-15(19)6-7-16(14)18/h3-10H,2,11,19H2,1H3
InChIKeyCSIYMEGBTGBFTL-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.49
Rot. Bonds3

About 4-chloro-3-[(7-ethylindol-1-yl)methyl]aniline

4-chloro-3-[(7-ethylindol-1-yl)methyl]aniline (PubChem CID 43169098) has the molecular formula C17H17ClN2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 4-chloro-3-[(7-ethylindol-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(7-ethylindol-1-yl)methyl]aniline
PubChem CID43169098
Molecular FormulaC17H17ClN2
Molecular Weight284.79 g/mol
Exact Mass284.11
IUPAC Name4-chloro-3-[(7-ethylindol-1-yl)methyl]aniline
SMILESCCc1cccc2ccn(Cc3cc(N)ccc3Cl)c12
InChIInChI=1S/C17H17ClN2/c1-2-12-4-3-5-13-8-9-20(17(12)13)11-14-10-15(19)6-7-16(14)18/h3-10H,2,11,19H2,1H3
InChIKeyCSIYMEGBTGBFTL-UHFFFAOYSA-N
XLogP4.49
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chloro-2-fluorophenyl)methyl]-7-ethylindole
CID 102861491
2-[1-[(2-chloro-5-fluorophenyl)methyl]indol-7-yl]ethanamine
CID 102917161
5-bromo-2-[(7-ethylindol-1-yl)methyl]aniline
CID 114380529
1-[(3-chloro-4-pyridinyl)methyl]-7-ethylindole
CID 116618712
1-[(2-bromophenyl)methyl]-7-ethylindole
CID 116618984
7-chloro-1-[(2-chloro-5-fluorophenyl)methyl]indole
CID 103475124
4-[(7-ethylindol-1-yl)methyl]-5-methylfuran-2-carboxylic acid
CID 62273625
[1-[(3-chloro-2-fluorophenyl)methyl]indol-7-yl]methanamine
CID 102861922
1-[(5-amino-2-chlorophenyl)methyl]-3-methylimidazol-2-one
CID 80579178
4-chloro-3-[(6-fluoroindol-1-yl)methyl]aniline
CID 43169100
1-[(2,5-dichlorophenyl)methyl]-7-nitroindole
CID 114936220
[1-[(2-chloro-3-fluorophenyl)methyl]indol-7-yl]methanamine
CID 115984379

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(7-ethylindol-1-yl)methyl]aniline?
The IUPAC name of 4-chloro-3-[(7-ethylindol-1-yl)methyl]aniline (CID 43169098) is 4-chloro-3-[(7-ethylindol-1-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-3-[(7-ethylindol-1-yl)methyl]aniline?
The canonical SMILES for 4-chloro-3-[(7-ethylindol-1-yl)methyl]aniline is CCc1cccc2ccn(Cc3cc(N)ccc3Cl)c12.
What is the InChIKey of 4-chloro-3-[(7-ethylindol-1-yl)methyl]aniline?
The InChIKey is CSIYMEGBTGBFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2/c1-2-12-4-3-5-13-8-9-20(17(12)13)11-14-10-15(19)6-7-16(14)18/h3-10H,2,11,19H2,1H3.
What are the key properties of 4-chloro-3-[(7-ethylindol-1-yl)methyl]aniline?
4-chloro-3-[(7-ethylindol-1-yl)methyl]aniline has a molecular weight of 284.79 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(7-ethylindol-1-yl)methyl]aniline is sourced from PubChem (CID 43169098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).