2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine

C12H19ClN2 — CID 115554438

IUPAC2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NCCC(C)C
InChIInChI=1S/C12H19ClN2/c1-8(2)4-5-15-12-7-10(13)11(14)6-9(12)3/h6-8,15H,4-5,14H2,1-3H3
InChIKeyLZPMWRUTSPWOHC-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.69
Rot. Bonds4

About 2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine

2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine (PubChem CID 115554438) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine
PubChem CID115554438
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NCCC(C)C
InChIInChI=1S/C12H19ClN2/c1-8(2)4-5-15-12-7-10(13)11(14)6-9(12)3/h6-8,15H,4-5,14H2,1-3H3
InChIKeyLZPMWRUTSPWOHC-UHFFFAOYSA-N
XLogP3.69
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.69
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

2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine
CID 115554911
2-chloro-5-methyl-4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine
CID 104758729
2-chloro-5-methyl-4-N-[3-(2-methylpropoxy)propyl]benzene-1,4-diamine
CID 114097532
4-N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-5-methylbenzene-1,4-diamine
CID 114133149
2-chloro-5-methyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,4-diamine
CID 106036404
2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine
CID 115566164
4-methyl-3-N-(3-methylbutyl)benzene-1,3-diamine
CID 62590495
2-bromo-5-chloro-4-methyl-N-(3-methylbutyl)aniline
CID 104722862
methyl 3-(4-amino-5-chloro-2-methylanilino)propanoate
CID 115554656
2-chloro-4-N,5-dimethylbenzene-1,4-diamine
CID 79006794
2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine
CID 115554980
2-chloro-4-N-[2-(furan-2-yl)ethyl]-5-methylbenzene-1,4-diamine
CID 113334246

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine?
The IUPAC name of 2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine (CID 115554438) is 2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine?
The canonical SMILES for 2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine is Cc1cc(N)c(Cl)cc1NCCC(C)C.
What is the InChIKey of 2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine?
The InChIKey is LZPMWRUTSPWOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-8(2)4-5-15-12-7-10(13)11(14)6-9(12)3/h6-8,15H,4-5,14H2,1-3H3.
What are the key properties of 2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine?
2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine has a molecular weight of 226.75 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine is sourced from PubChem (CID 115554438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).