4-N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-5-methylbenzene-1,4-diamine

C14H24ClN3 — CID 114133149

IUPAC4-N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-5-methylbenzene-1,4-diamine
SMILESCCC(C)N(C)CCNc1cc(Cl)c(N)cc1C
InChIInChI=1S/C14H24ClN3/c1-5-11(3)18(4)7-6-17-14-9-12(15)13(16)8-10(14)2/h8-9,11,17H,5-7,16H2,1-4H3
InChIKeyFOFFFVWIKNKGLQ-UHFFFAOYSA-N
MW269.82 g/mol
LogP3.37
Rot. Bonds6

About 4-N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-5-methylbenzene-1,4-diamine

4-N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-5-methylbenzene-1,4-diamine (PubChem CID 114133149) has the molecular formula C14H24ClN3 and a molecular weight of 269.82 g/mol. Its IUPAC name is 4-N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-5-methylbenzene-1,4-diamine
PubChem CID114133149
Molecular FormulaC14H24ClN3
Molecular Weight269.82 g/mol
Exact Mass269.17
IUPAC Name4-N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-5-methylbenzene-1,4-diamine
SMILESCCC(C)N(C)CCNc1cc(Cl)c(N)cc1C
InChIInChI=1S/C14H24ClN3/c1-5-11(3)18(4)7-6-17-14-9-12(15)13(16)8-10(14)2/h8-9,11,17H,5-7,16H2,1-4H3
InChIKeyFOFFFVWIKNKGLQ-UHFFFAOYSA-N
XLogP3.37
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-(3-methylbutyl)benzene-1,4-diamine
CID 115554438
2-chloro-5-methyl-4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine
CID 104758729
2-chloro-4-N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-methylbenzene-1,4-diamine
CID 114126977
2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine
CID 115566164
4-N-[2-[butan-2-yl(methyl)amino]ethyl]-5-chloropyridine-3,4-diamine
CID 114285908
methyl 3-(4-amino-5-chloro-2-methylanilino)propanoate
CID 115554656
2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine
CID 115554911
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]benzene-1,2,4-triamine
CID 114133203
2-(4-amino-5-chloro-2-methylanilino)butan-1-ol
CID 115554567
2-chloro-4-N,5-dimethylbenzene-1,4-diamine
CID 79006794

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-5-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-5-methylbenzene-1,4-diamine (CID 114133149) is 4-N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-5-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-5-methylbenzene-1,4-diamine is CCC(C)N(C)CCNc1cc(Cl)c(N)cc1C.
What is the InChIKey of 4-N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-5-methylbenzene-1,4-diamine?
The InChIKey is FOFFFVWIKNKGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3/c1-5-11(3)18(4)7-6-17-14-9-12(15)13(16)8-10(14)2/h8-9,11,17H,5-7,16H2,1-4H3.
What are the key properties of 4-N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-5-methylbenzene-1,4-diamine?
4-N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-5-methylbenzene-1,4-diamine has a molecular weight of 269.82 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 114133149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).