2-chloro-1-N-(2,2-dimethylcyclohexyl)benzene-1,4-diamine

C14H21ClN2 — CID 79860993

IUPAC2-chloro-1-N-(2,2-dimethylcyclohexyl)benzene-1,4-diamine
SMILESCC1(C)CCCCC1Nc1ccc(N)cc1Cl
InChIInChI=1S/C14H21ClN2/c1-14(2)8-4-3-5-13(14)17-12-7-6-10(16)9-11(12)15/h6-7,9,13,17H,3-5,8,16H2,1-2H3
InChIKeyXKABPGBLUBXUNK-UHFFFAOYSA-N
MW252.79 g/mol
LogP4.30
Rot. Bonds2

About 2-chloro-1-N-(2,2-dimethylcyclohexyl)benzene-1,4-diamine

2-chloro-1-N-(2,2-dimethylcyclohexyl)benzene-1,4-diamine (PubChem CID 79860993) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is 2-chloro-1-N-(2,2-dimethylcyclohexyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N-(2,2-dimethylcyclohexyl)benzene-1,4-diamine
PubChem CID79860993
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC Name2-chloro-1-N-(2,2-dimethylcyclohexyl)benzene-1,4-diamine
SMILESCC1(C)CCCCC1Nc1ccc(N)cc1Cl
InChIInChI=1S/C14H21ClN2/c1-14(2)8-4-3-5-13(14)17-12-7-6-10(16)9-11(12)15/h6-7,9,13,17H,3-5,8,16H2,1-2H3
InChIKeyXKABPGBLUBXUNK-UHFFFAOYSA-N
XLogP4.30
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 54.30
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

1-N-(2,2-dimethylcyclohexyl)-2-methylbenzene-1,4-diamine
CID 79861808
1-N-(2,2-dimethylcyclohexyl)-2-iodobenzene-1,4-diamine
CID 79860905
2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline
CID 79828883
3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzenecarbothioamide
CID 79878833
4-amino-2-chloro-N-(2,2-dimethylcyclohexyl)benzenesulfonamide
CID 79861627
1-N-(2,2-dimethylcyclohexyl)-4-fluorobenzene-1,2-diamine
CID 79860994
2-N-(2,2-dimethylcyclohexyl)quinoline-2,6-diamine
CID 79861490
3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid
CID 79872961
4-amino-2-[(2,2-dimethylcyclohexyl)amino]-N,N-dimethylbenzamide
CID 79866956
N-(2,2-dimethylcyclohexyl)-2,4-dimethylaniline
CID 79829148
4-chloro-N-(2,2-dimethylcyclopentyl)-2-methylaniline
CID 79864654
3-(4-amino-2-chloroanilino)-2,2-dimethylcyclobutan-1-ol
CID 114628645

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-(2,2-dimethylcyclohexyl)benzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N-(2,2-dimethylcyclohexyl)benzene-1,4-diamine (CID 79860993) is 2-chloro-1-N-(2,2-dimethylcyclohexyl)benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N-(2,2-dimethylcyclohexyl)benzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N-(2,2-dimethylcyclohexyl)benzene-1,4-diamine is CC1(C)CCCCC1Nc1ccc(N)cc1Cl.
What is the InChIKey of 2-chloro-1-N-(2,2-dimethylcyclohexyl)benzene-1,4-diamine?
The InChIKey is XKABPGBLUBXUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2/c1-14(2)8-4-3-5-13(14)17-12-7-6-10(16)9-11(12)15/h6-7,9,13,17H,3-5,8,16H2,1-2H3.
What are the key properties of 2-chloro-1-N-(2,2-dimethylcyclohexyl)benzene-1,4-diamine?
2-chloro-1-N-(2,2-dimethylcyclohexyl)benzene-1,4-diamine has a molecular weight of 252.79 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N-(2,2-dimethylcyclohexyl)benzene-1,4-diamine is sourced from PubChem (CID 79860993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).