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

C11H17N3 — CID 22478590

IUPAC3-(1,4-diazepan-1-yl)aniline
SMILESNc1cccc(N2CCCNCC2)c1
InChIInChI=1S/C11H17N3/c12-10-3-1-4-11(9-10)14-7-2-5-13-6-8-14/h1,3-4,9,13H,2,5-8,12H2
InChIKeyRAOIDXGYKMOZET-UHFFFAOYSA-N
MW191.28 g/mol
LogP1.07
Rot. Bonds1

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

3-(1,4-diazepan-1-yl)aniline (PubChem CID 22478590) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-yl)aniline.

Molecular Properties

Compound Name3-(1,4-diazepan-1-yl)aniline
PubChem CID22478590
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name3-(1,4-diazepan-1-yl)aniline
SMILESNc1cccc(N2CCCNCC2)c1
InChIInChI=1S/C11H17N3/c12-10-3-1-4-11(9-10)14-7-2-5-13-6-8-14/h1,3-4,9,13H,2,5-8,12H2
InChIKeyRAOIDXGYKMOZET-UHFFFAOYSA-N
XLogP1.07
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

aniline;1-phenylpiperazine
CID 175572624
(3-piperazin-1-ylphenyl)methanamine
CID 83775094
3-[4-(4-fluorophenyl)piperazin-1-yl]aniline
CID 28799981
pyrrolidine;4-pyrrolidin-1-ylaniline
CID 70136555
1-(3-pentan-2-yloxyphenyl)-1,4-diazepane
CID 107885904
bis(1-(3-methoxyphenyl)piperazine);dihydrochloride
CID 70182951
3-(4-ethyl-1,4-diazepan-1-yl)aniline
CID 22330011
1-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]-1,4-diazepane
CID 106705834
6-(1,4-diazepan-1-yl)quinoline
CID 62635992
ethane;1-(4-fluorophenyl)-1,4-diazepane
CID 168950071
5-(1,4-diazepan-1-yl)-1H-indole
CID 83972060
3-(4-fluoro-4-methylazepan-1-yl)aniline
CID 115033481

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-yl)aniline?
The IUPAC name of 3-(1,4-diazepan-1-yl)aniline (CID 22478590) is 3-(1,4-diazepan-1-yl)aniline.
What is the SMILES notation for 3-(1,4-diazepan-1-yl)aniline?
The canonical SMILES for 3-(1,4-diazepan-1-yl)aniline is Nc1cccc(N2CCCNCC2)c1.
What is the InChIKey of 3-(1,4-diazepan-1-yl)aniline?
The InChIKey is RAOIDXGYKMOZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c12-10-3-1-4-11(9-10)14-7-2-5-13-6-8-14/h1,3-4,9,13H,2,5-8,12H2.
What are the key properties of 3-(1,4-diazepan-1-yl)aniline?
3-(1,4-diazepan-1-yl)aniline has a molecular weight of 191.28 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-yl)aniline is sourced from PubChem (CID 22478590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).