5,5-dichloro-1-phenylcyclohex-2-ene-1,4-diamine

C12H14Cl2N2 — CID 141139703

IUPAC5,5-dichloro-1-phenylcyclohex-2-ene-1,4-diamine
SMILESNC1C=CC(N)(c2ccccc2)CC1(Cl)Cl
InChIInChI=1S/C12H14Cl2N2/c13-12(14)8-11(16,7-6-10(12)15)9-4-2-1-3-5-9/h1-7,10H,8,15-16H2
InChIKeyGBYGZWHPSDXDNL-UHFFFAOYSA-N
MW257.16 g/mol
LogP2.30
Rot. Bonds1

About 5,5-dichloro-1-phenylcyclohex-2-ene-1,4-diamine

5,5-dichloro-1-phenylcyclohex-2-ene-1,4-diamine (PubChem CID 141139703) has the molecular formula C12H14Cl2N2 and a molecular weight of 257.16 g/mol. Its IUPAC name is 5,5-dichloro-1-phenylcyclohex-2-ene-1,4-diamine.

Molecular Properties

Compound Name5,5-dichloro-1-phenylcyclohex-2-ene-1,4-diamine
PubChem CID141139703
Molecular FormulaC12H14Cl2N2
Molecular Weight257.16 g/mol
Exact Mass256.05
IUPAC Name5,5-dichloro-1-phenylcyclohex-2-ene-1,4-diamine
SMILESNC1C=CC(N)(c2ccccc2)CC1(Cl)Cl
InChIInChI=1S/C12H14Cl2N2/c13-12(14)8-11(16,7-6-10(12)15)9-4-2-1-3-5-9/h1-7,10H,8,15-16H2
InChIKeyGBYGZWHPSDXDNL-UHFFFAOYSA-N
XLogP2.30
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-phenylcyclohexa-2,4-dien-1-amine
CID 97049769
[(1S)-1,2,2-trichlorocyclopropyl]benzene
CID 95239829
2-(6-amino-1-phenylcyclohexa-2,4-dien-1-yl)acetonitrile
CID 151237480
1-phenyl-6-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-amine
CID 70082177
(2S)-2-fluoro-2-phenylcyclopropan-1-amine
CID 155890824
(2R)-2-phenylspiro[2.5]octan-2-amine
CID 131887736
(1,3,3-triphenylcyclobutyl)benzene
CID 101271353
cis-(1R,2S)-2-fluoro-1-phenylcyclopropan-1-amine
CID 11457782
5-phenylspiro[2.3]hexan-5-amine
CID 65008648
(1,5,5-trichlorocyclohex-3-en-1-yl)benzene
CID 172813377
3-[(1R)-6-amino-1-phenylcyclohexa-2,4-dien-1-yl]propan-1-ol
CID 172683358
3,3-diphenylcyclopentane-1,1-diamine
CID 70622248

Frequently Asked Questions

What is the IUPAC name of 5,5-dichloro-1-phenylcyclohex-2-ene-1,4-diamine?
The IUPAC name of 5,5-dichloro-1-phenylcyclohex-2-ene-1,4-diamine (CID 141139703) is 5,5-dichloro-1-phenylcyclohex-2-ene-1,4-diamine.
What is the SMILES notation for 5,5-dichloro-1-phenylcyclohex-2-ene-1,4-diamine?
The canonical SMILES for 5,5-dichloro-1-phenylcyclohex-2-ene-1,4-diamine is NC1C=CC(N)(c2ccccc2)CC1(Cl)Cl.
What is the InChIKey of 5,5-dichloro-1-phenylcyclohex-2-ene-1,4-diamine?
The InChIKey is GBYGZWHPSDXDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2/c13-12(14)8-11(16,7-6-10(12)15)9-4-2-1-3-5-9/h1-7,10H,8,15-16H2.
What are the key properties of 5,5-dichloro-1-phenylcyclohex-2-ene-1,4-diamine?
5,5-dichloro-1-phenylcyclohex-2-ene-1,4-diamine has a molecular weight of 257.16 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichloro-1-phenylcyclohex-2-ene-1,4-diamine is sourced from PubChem (CID 141139703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).