3-(4-ethyl-1,4-diazepan-1-yl)aniline

C13H21N3 — CID 22330011

IUPAC3-(4-ethyl-1,4-diazepan-1-yl)aniline
SMILESCCN1CCCN(c2cccc(N)c2)CC1
InChIInChI=1S/C13H21N3/c1-2-15-7-4-8-16(10-9-15)13-6-3-5-12(14)11-13/h3,5-6,11H,2,4,7-10,14H2,1H3
InChIKeyPAKODVDHTJZQGT-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.80
Rot. Bonds2

About 3-(4-ethyl-1,4-diazepan-1-yl)aniline

3-(4-ethyl-1,4-diazepan-1-yl)aniline (PubChem CID 22330011) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-(4-ethyl-1,4-diazepan-1-yl)aniline.

Molecular Properties

Compound Name3-(4-ethyl-1,4-diazepan-1-yl)aniline
PubChem CID22330011
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name3-(4-ethyl-1,4-diazepan-1-yl)aniline
SMILESCCN1CCCN(c2cccc(N)c2)CC1
InChIInChI=1S/C13H21N3/c1-2-15-7-4-8-16(10-9-15)13-6-3-5-12(14)11-13/h3,5-6,11H,2,4,7-10,14H2,1H3
InChIKeyPAKODVDHTJZQGT-UHFFFAOYSA-N
XLogP1.80
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-ethyl-1,4-diazepan-1-yl)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

3-[4-(cyclopentylmethyl)piperazin-1-yl]aniline
CID 61344824
3-[4-(2-fluoroethyl)piperazin-1-yl]aniline
CID 80694905
1-ethyl-4-pyridin-3-yl-1,4-diazepane
CID 22478498
1-(3-aminophenyl)-4-ethylpiperazin-2-one
CID 67479009
1-ethyl-4-pyridin-4-yl-1,4-diazepane
CID 121451794
ethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane
CID 177351014
3-(4-ethylpiperazin-1-yl)benzonitrile
CID 83779762
3-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]aniline
CID 61484816
3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]aniline
CID 115942867
4-(3-aminophenyl)-N,N-diethylpiperazine-1-carboxamide
CID 79153554
3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]aniline
CID 28800345
2-cyclopropyl-4-(4-ethylpiperazin-1-yl)aniline
CID 177203986

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-1,4-diazepan-1-yl)aniline?
The IUPAC name of 3-(4-ethyl-1,4-diazepan-1-yl)aniline (CID 22330011) is 3-(4-ethyl-1,4-diazepan-1-yl)aniline.
What is the SMILES notation for 3-(4-ethyl-1,4-diazepan-1-yl)aniline?
The canonical SMILES for 3-(4-ethyl-1,4-diazepan-1-yl)aniline is CCN1CCCN(c2cccc(N)c2)CC1.
What is the InChIKey of 3-(4-ethyl-1,4-diazepan-1-yl)aniline?
The InChIKey is PAKODVDHTJZQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-2-15-7-4-8-16(10-9-15)13-6-3-5-12(14)11-13/h3,5-6,11H,2,4,7-10,14H2,1H3.
What are the key properties of 3-(4-ethyl-1,4-diazepan-1-yl)aniline?
3-(4-ethyl-1,4-diazepan-1-yl)aniline has a molecular weight of 219.33 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-1,4-diazepan-1-yl)aniline is sourced from PubChem (CID 22330011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).