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

C16H17N3 — CID 117027085

IUPAC3-N-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine
SMILESNc1cccc(NCCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C16H17N3/c17-13-4-3-5-14(10-13)18-9-8-12-11-19-16-7-2-1-6-15(12)16/h1-7,10-11,18-19H,8-9,17H2
InChIKeyDWUOQZIKNVIVPW-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.40
Rot. Bonds4

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

3-N-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine (PubChem CID 117027085) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-N-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine
PubChem CID117027085
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name3-N-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine
SMILESNc1cccc(NCCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C16H17N3/c17-13-4-3-5-14(10-13)18-9-8-12-11-19-16-7-2-1-6-15(12)16/h1-7,10-11,18-19H,8-9,17H2
InChIKeyDWUOQZIKNVIVPW-UHFFFAOYSA-N
XLogP3.40
TPSA53.84 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.40
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

1-N-[2-(1H-indol-3-yl)ethyl]-2,6-bis(trifluoromethyl)benzene-1,4-diamine
CID 59493269
N-[2-(1H-indol-3-yl)ethyl]-1H-indol-3-amine
CID 91539379
4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine
CID 58608980
4-N,6-N-bis[2-(1H-indol-3-yl)ethyl]pyrimidine-4,6-diamine
CID 112862352
N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrol-2-amine
CID 164562122
2-(1H-indol-3-yl)-N-(trifluoromethyl)ethanamine
CID 54050405
2-chloro-N-[2-(1H-indol-3-yl)ethyl]aniline
CID 171397349
1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 59555595
1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(pyridin-4-ylmethyl)benzene-1,4-diamine
CID 59555658
N-cyclopentyl-4-[2-(1H-indol-3-yl)ethylamino]pyridine-2-carboxamide
CID 109204033
N'-acetyl-N'-(3-aminophenyl)-N-[2-(1H-indol-3-yl)ethyl]oxamide
CID 108526611
4-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112922394

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine?
The IUPAC name of 3-N-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine (CID 117027085) is 3-N-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine is Nc1cccc(NCCc2c[nH]c3ccccc23)c1.
What is the InChIKey of 3-N-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine?
The InChIKey is DWUOQZIKNVIVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c17-13-4-3-5-14(10-13)18-9-8-12-11-19-16-7-2-1-6-15(12)16/h1-7,10-11,18-19H,8-9,17H2.
What are the key properties of 3-N-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine?
3-N-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine has a molecular weight of 251.33 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 117027085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).