1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine

C14H21FN2 — CID 103590811

IUPAC1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCc1cc(NC2CCC(C)(C)C2)c(N)cc1F
InChIInChI=1S/C14H21FN2/c1-9-6-13(12(16)7-11(9)15)17-10-4-5-14(2,3)8-10/h6-7,10,17H,4-5,8,16H2,1-3H3
InChIKeyXVCGJQVJAIKAID-UHFFFAOYSA-N
MW236.33 g/mol
LogP3.71
Rot. Bonds2

About 1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine

1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine (PubChem CID 103590811) has the molecular formula C14H21FN2 and a molecular weight of 236.33 g/mol. Its IUPAC name is 1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine
PubChem CID103590811
Molecular FormulaC14H21FN2
Molecular Weight236.33 g/mol
Exact Mass236.17
IUPAC Name1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCc1cc(NC2CCC(C)(C)C2)c(N)cc1F
InChIInChI=1S/C14H21FN2/c1-9-6-13(12(16)7-11(9)15)17-10-4-5-14(2,3)8-10/h6-7,10,17H,4-5,8,16H2,1-3H3
InChIKeyXVCGJQVJAIKAID-UHFFFAOYSA-N
XLogP3.71
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 53.71
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-cyclopentyl-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589776
4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine
CID 116735998
4-fluoro-5-methyl-1-N-(thian-4-yl)benzene-1,2-diamine
CID 103590770
N-(3,3-dimethylcyclopentyl)-4-fluoro-3-methylaniline
CID 80705669
4-fluoro-5-methyl-1-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,2-diamine
CID 103590549
N-(3,3-dimethylcyclopentyl)-2,3,5-trifluoroaniline
CID 80705583
N-(3,3-dimethylcyclopentyl)-3-fluoro-2-methylaniline
CID 80704928
N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591733
1-N-(1-cyclopropylpyrrolidin-3-yl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590220
1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 59419710
4-chloro-2-N-(3,3-dimethylcyclohexyl)benzene-1,2-diamine
CID 115469171
3-amino-4-[(3,3-dimethylcyclopentyl)amino]benzoic acid
CID 114550836

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine (CID 103590811) is 1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine is Cc1cc(NC2CCC(C)(C)C2)c(N)cc1F.
What is the InChIKey of 1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine?
The InChIKey is XVCGJQVJAIKAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2/c1-9-6-13(12(16)7-11(9)15)17-10-4-5-14(2,3)8-10/h6-7,10,17H,4-5,8,16H2,1-3H3.
What are the key properties of 1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine?
1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine has a molecular weight of 236.33 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine is sourced from PubChem (CID 103590811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).