4-chloro-2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-methylbenzene-1,2-diamine

C14H24ClN3 — CID 112740837

IUPAC4-chloro-2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-methylbenzene-1,2-diamine
SMILESCc1c(Cl)ccc(N)c1NCC(C)(C)CN(C)C
InChIInChI=1S/C14H24ClN3/c1-10-11(15)6-7-12(16)13(10)17-8-14(2,3)9-18(4)5/h6-7,17H,8-9,16H2,1-5H3
InChIKeyCJMXFFSWIQHSNV-UHFFFAOYSA-N
MW269.82 g/mol
LogP3.23
Rot. Bonds5

About 4-chloro-2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-methylbenzene-1,2-diamine

4-chloro-2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-methylbenzene-1,2-diamine (PubChem CID 112740837) has the molecular formula C14H24ClN3 and a molecular weight of 269.82 g/mol. Its IUPAC name is 4-chloro-2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-methylbenzene-1,2-diamine
PubChem CID112740837
Molecular FormulaC14H24ClN3
Molecular Weight269.82 g/mol
Exact Mass269.17
IUPAC Name4-chloro-2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-methylbenzene-1,2-diamine
SMILESCc1c(Cl)ccc(N)c1NCC(C)(C)CN(C)C
InChIInChI=1S/C14H24ClN3/c1-10-11(15)6-7-12(16)13(10)17-8-14(2,3)9-18(4)5/h6-7,17H,8-9,16H2,1-5H3
InChIKeyCJMXFFSWIQHSNV-UHFFFAOYSA-N
XLogP3.23
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-methylbenzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-methylbenzene-1,2-diamine (CID 112740837) is 4-chloro-2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-methylbenzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-methylbenzene-1,2-diamine is Cc1c(Cl)ccc(N)c1NCC(C)(C)CN(C)C.
What is the InChIKey of 4-chloro-2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-methylbenzene-1,2-diamine?
The InChIKey is CJMXFFSWIQHSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3/c1-10-11(15)6-7-12(16)13(10)17-8-14(2,3)9-18(4)5/h6-7,17H,8-9,16H2,1-5H3.
What are the key properties of 4-chloro-2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-methylbenzene-1,2-diamine?
4-chloro-2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-methylbenzene-1,2-diamine has a molecular weight of 269.82 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-methylbenzene-1,2-diamine is sourced from PubChem (CID 112740837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).