3-N-cyclohexa-1,5-dien-1-ylbenzene-1,3-diamine

C12H14N2 — CID 156839435

IUPAC3-N-cyclohexa-1,5-dien-1-ylbenzene-1,3-diamine
SMILESNc1cccc(NC2=CCCC=C2)c1
InChIInChI=1S/C12H14N2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h2,4-9,14H,1,3,13H2
InChIKeyDXJDDHUVXNVFFK-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.91
Rot. Bonds2

About 3-N-cyclohexa-1,5-dien-1-ylbenzene-1,3-diamine

3-N-cyclohexa-1,5-dien-1-ylbenzene-1,3-diamine (PubChem CID 156839435) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 3-N-cyclohexa-1,5-dien-1-ylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-cyclohexa-1,5-dien-1-ylbenzene-1,3-diamine
PubChem CID156839435
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name3-N-cyclohexa-1,5-dien-1-ylbenzene-1,3-diamine
SMILESNc1cccc(NC2=CCCC=C2)c1
InChIInChI=1S/C12H14N2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h2,4-9,14H,1,3,13H2
InChIKeyDXJDDHUVXNVFFK-UHFFFAOYSA-N
XLogP2.91
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-N-(4-amino-4-nitrocyclohexa-1,5-dien-1-yl)benzene-1,3-diamine
CID 118874874
N-cyclohexa-1,5-dien-1-yltriphenylen-1-amine
CID 145280456
benzene-1,3-diamine
CID 7935
6-N-(2-aminoethyl)-4-N-(3-aminophenyl)-2-N-cyclohepta-1,3,6-trien-1-yl-1,3,5-triazine-2,4,6-triamine;methanamine
CID 143193135
3-N-[4-(methylamino)phenyl]benzene-1,3-diamine
CID 122513645
4-[3-(2-aminophenyl)phenyl]-N-cyclohexa-1,5-dien-1-yl-2-phenylaniline
CID 144960504
benzene-1,3-diamine;hydron
CID 174403382
benzene-1,3-diamine;zinc
CID 175999138
benzene-1,3-diamine;hydrate
CID 133188498
2-N,4-N-bis(3-aminophenyl)-6-N-[(4-aminophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 11546096
4-N-(3-aminophenyl)-6-N-cyclopropyl-2-N-[3-(methylamino)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 143193149
4-N,6-N-bis(3-aminophenyl)-2-N,2-N-dibenzyl-1,3,5-triazine-2,4,6-triamine
CID 90388861

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclohexa-1,5-dien-1-ylbenzene-1,3-diamine?
The IUPAC name of 3-N-cyclohexa-1,5-dien-1-ylbenzene-1,3-diamine (CID 156839435) is 3-N-cyclohexa-1,5-dien-1-ylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-cyclohexa-1,5-dien-1-ylbenzene-1,3-diamine?
The canonical SMILES for 3-N-cyclohexa-1,5-dien-1-ylbenzene-1,3-diamine is Nc1cccc(NC2=CCCC=C2)c1.
What is the InChIKey of 3-N-cyclohexa-1,5-dien-1-ylbenzene-1,3-diamine?
The InChIKey is DXJDDHUVXNVFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h2,4-9,14H,1,3,13H2.
What are the key properties of 3-N-cyclohexa-1,5-dien-1-ylbenzene-1,3-diamine?
3-N-cyclohexa-1,5-dien-1-ylbenzene-1,3-diamine has a molecular weight of 186.26 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclohexa-1,5-dien-1-ylbenzene-1,3-diamine is sourced from PubChem (CID 156839435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).