4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine

C16H17N3 — CID 58608980

IUPAC4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine
SMILESNc1ccc(CCc2c[nH]c3ccccc23)c(N)c1
InChIInChI=1S/C16H17N3/c17-13-8-7-11(15(18)9-13)5-6-12-10-19-16-4-2-1-3-14(12)16/h1-4,7-10,19H,5-6,17-18H2
InChIKeyFSMVZAJDGOWJMR-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.12
Rot. Bonds3

About 4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine

4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine (PubChem CID 58608980) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine
PubChem CID58608980
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine
SMILESNc1ccc(CCc2c[nH]c3ccccc23)c(N)c1
InChIInChI=1S/C16H17N3/c17-13-8-7-11(15(18)9-13)5-6-12-10-19-16-4-2-1-3-14(12)16/h1-4,7-10,19H,5-6,17-18H2
InChIKeyFSMVZAJDGOWJMR-UHFFFAOYSA-N
XLogP3.12
TPSA67.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
3-N-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine
CID 117027085
3-(1H-indol-3-yl)propanethioamide
CID 3979253
8-(1H-indol-3-yl)octan-1-amine
CID 57188115
2-(1H-indol-3-yl)ethanamine;methyl hypoiodite
CID 143451156
4-(1H-indol-3-yl)butanamide
CID 588715
3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738
4-(1H-indol-3-yl)butan-1-amine;hydrochloride
CID 53439494
acetic acid;2-(1H-indol-3-yl)ethanamine
CID 57357905
1H-indol-3-ylmethanamine;hydrochloride
CID 52986033
4-[3-(1H-indol-3-yl)propyl]-3,5-bis(trifluoromethyl)aniline
CID 158244585
N-amino-N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 174771229

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine?
The IUPAC name of 4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine (CID 58608980) is 4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine is Nc1ccc(CCc2c[nH]c3ccccc23)c(N)c1.
What is the InChIKey of 4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine?
The InChIKey is FSMVZAJDGOWJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c17-13-8-7-11(15(18)9-13)5-6-12-10-19-16-4-2-1-3-14(12)16/h1-4,7-10,19H,5-6,17-18H2.
What are the key properties of 4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine?
4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine has a molecular weight of 251.33 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 58608980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).