2-chloro-4-N-(2,2-dimethylcyclopropyl)-5-methylbenzene-1,4-diamine

C12H17ClN2 — CID 115554822

IUPAC2-chloro-4-N-(2,2-dimethylcyclopropyl)-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NC1CC1(C)C
InChIInChI=1S/C12H17ClN2/c1-7-4-9(14)8(13)5-10(7)15-11-6-12(11,2)3/h4-5,11,15H,6,14H2,1-3H3
InChIKeyTTZWPFDEZMPVAK-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.44
Rot. Bonds2

About 2-chloro-4-N-(2,2-dimethylcyclopropyl)-5-methylbenzene-1,4-diamine

2-chloro-4-N-(2,2-dimethylcyclopropyl)-5-methylbenzene-1,4-diamine (PubChem CID 115554822) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 2-chloro-4-N-(2,2-dimethylcyclopropyl)-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-(2,2-dimethylcyclopropyl)-5-methylbenzene-1,4-diamine
PubChem CID115554822
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name2-chloro-4-N-(2,2-dimethylcyclopropyl)-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NC1CC1(C)C
InChIInChI=1S/C12H17ClN2/c1-7-4-9(14)8(13)5-10(7)15-11-6-12(11,2)3/h4-5,11,15H,6,14H2,1-3H3
InChIKeyTTZWPFDEZMPVAK-UHFFFAOYSA-N
XLogP3.44
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-(2,2-dimethylcyclopropyl)-5-methylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-(2,2-dimethylcyclopropyl)-5-methylbenzene-1,4-diamine (CID 115554822) is 2-chloro-4-N-(2,2-dimethylcyclopropyl)-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-(2,2-dimethylcyclopropyl)-5-methylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-(2,2-dimethylcyclopropyl)-5-methylbenzene-1,4-diamine is Cc1cc(N)c(Cl)cc1NC1CC1(C)C.
What is the InChIKey of 2-chloro-4-N-(2,2-dimethylcyclopropyl)-5-methylbenzene-1,4-diamine?
The InChIKey is TTZWPFDEZMPVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2/c1-7-4-9(14)8(13)5-10(7)15-11-6-12(11,2)3/h4-5,11,15H,6,14H2,1-3H3.
What are the key properties of 2-chloro-4-N-(2,2-dimethylcyclopropyl)-5-methylbenzene-1,4-diamine?
2-chloro-4-N-(2,2-dimethylcyclopropyl)-5-methylbenzene-1,4-diamine has a molecular weight of 224.73 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-(2,2-dimethylcyclopropyl)-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 115554822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).