4-chloro-3-methyl-2-N-(2,2,3-trimethylbutyl)benzene-1,2-diamine

C14H23ClN2 — CID 112740921

IUPAC4-chloro-3-methyl-2-N-(2,2,3-trimethylbutyl)benzene-1,2-diamine
SMILESCc1c(Cl)ccc(N)c1NCC(C)(C)C(C)C
InChIInChI=1S/C14H23ClN2/c1-9(2)14(4,5)8-17-13-10(3)11(15)6-7-12(13)16/h6-7,9,17H,8,16H2,1-5H3
InChIKeyYVCYUKIIBCYWSX-UHFFFAOYSA-N
MW254.80 g/mol
LogP4.32
Rot. Bonds4

About 4-chloro-3-methyl-2-N-(2,2,3-trimethylbutyl)benzene-1,2-diamine

4-chloro-3-methyl-2-N-(2,2,3-trimethylbutyl)benzene-1,2-diamine (PubChem CID 112740921) has the molecular formula C14H23ClN2 and a molecular weight of 254.80 g/mol. Its IUPAC name is 4-chloro-3-methyl-2-N-(2,2,3-trimethylbutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-3-methyl-2-N-(2,2,3-trimethylbutyl)benzene-1,2-diamine
PubChem CID112740921
Molecular FormulaC14H23ClN2
Molecular Weight254.80 g/mol
Exact Mass254.15
IUPAC Name4-chloro-3-methyl-2-N-(2,2,3-trimethylbutyl)benzene-1,2-diamine
SMILESCc1c(Cl)ccc(N)c1NCC(C)(C)C(C)C
InChIInChI=1S/C14H23ClN2/c1-9(2)14(4,5)8-17-13-10(3)11(15)6-7-12(13)16/h6-7,9,17H,8,16H2,1-5H3
InChIKeyYVCYUKIIBCYWSX-UHFFFAOYSA-N
XLogP4.32
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.80
LogP ≤ 54.32
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 4-chloro-3-methyl-2-N-(2,2,3-trimethylbutyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-3-methyl-2-N-(2,2,3-trimethylbutyl)benzene-1,2-diamine (CID 112740921) is 4-chloro-3-methyl-2-N-(2,2,3-trimethylbutyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-3-methyl-2-N-(2,2,3-trimethylbutyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-3-methyl-2-N-(2,2,3-trimethylbutyl)benzene-1,2-diamine is Cc1c(Cl)ccc(N)c1NCC(C)(C)C(C)C.
What is the InChIKey of 4-chloro-3-methyl-2-N-(2,2,3-trimethylbutyl)benzene-1,2-diamine?
The InChIKey is YVCYUKIIBCYWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2/c1-9(2)14(4,5)8-17-13-10(3)11(15)6-7-12(13)16/h6-7,9,17H,8,16H2,1-5H3.
What are the key properties of 4-chloro-3-methyl-2-N-(2,2,3-trimethylbutyl)benzene-1,2-diamine?
4-chloro-3-methyl-2-N-(2,2,3-trimethylbutyl)benzene-1,2-diamine has a molecular weight of 254.80 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-2-N-(2,2,3-trimethylbutyl)benzene-1,2-diamine is sourced from PubChem (CID 112740921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).