2-chloro-5-methyl-4-N-[3-(2-methylpropoxy)propyl]benzene-1,4-diamine

C14H23ClN2O — CID 114097532

IUPAC2-chloro-5-methyl-4-N-[3-(2-methylpropoxy)propyl]benzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NCCCOCC(C)C
InChIInChI=1S/C14H23ClN2O/c1-10(2)9-18-6-4-5-17-14-8-12(15)13(16)7-11(14)3/h7-8,10,17H,4-6,9,16H2,1-3H3
InChIKeyDPDWFYKQYHGQMX-UHFFFAOYSA-N
MW270.80 g/mol
LogP3.71
Rot. Bonds7

About 2-chloro-5-methyl-4-N-[3-(2-methylpropoxy)propyl]benzene-1,4-diamine

2-chloro-5-methyl-4-N-[3-(2-methylpropoxy)propyl]benzene-1,4-diamine (PubChem CID 114097532) has the molecular formula C14H23ClN2O and a molecular weight of 270.80 g/mol. Its IUPAC name is 2-chloro-5-methyl-4-N-[3-(2-methylpropoxy)propyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-5-methyl-4-N-[3-(2-methylpropoxy)propyl]benzene-1,4-diamine
PubChem CID114097532
Molecular FormulaC14H23ClN2O
Molecular Weight270.80 g/mol
Exact Mass270.15
IUPAC Name2-chloro-5-methyl-4-N-[3-(2-methylpropoxy)propyl]benzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NCCCOCC(C)C
InChIInChI=1S/C14H23ClN2O/c1-10(2)9-18-6-4-5-17-14-8-12(15)13(16)7-11(14)3/h7-8,10,17H,4-6,9,16H2,1-3H3
InChIKeyDPDWFYKQYHGQMX-UHFFFAOYSA-N
XLogP3.71
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.80
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-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
2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine
CID 115554980
2-chloro-4-N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-methylbenzene-1,4-diamine
CID 114126977
4-N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-5-methylbenzene-1,4-diamine
CID 114133149
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
3-fluoro-1-N-[3-(2-methylpropoxy)propyl]benzene-1,2-diamine
CID 114097543
2-chloro-5-methyl-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,4-diamine
CID 115555097
2,5-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451146

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-4-N-[3-(2-methylpropoxy)propyl]benzene-1,4-diamine?
The IUPAC name of 2-chloro-5-methyl-4-N-[3-(2-methylpropoxy)propyl]benzene-1,4-diamine (CID 114097532) is 2-chloro-5-methyl-4-N-[3-(2-methylpropoxy)propyl]benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-5-methyl-4-N-[3-(2-methylpropoxy)propyl]benzene-1,4-diamine?
The canonical SMILES for 2-chloro-5-methyl-4-N-[3-(2-methylpropoxy)propyl]benzene-1,4-diamine is Cc1cc(N)c(Cl)cc1NCCCOCC(C)C.
What is the InChIKey of 2-chloro-5-methyl-4-N-[3-(2-methylpropoxy)propyl]benzene-1,4-diamine?
The InChIKey is DPDWFYKQYHGQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O/c1-10(2)9-18-6-4-5-17-14-8-12(15)13(16)7-11(14)3/h7-8,10,17H,4-6,9,16H2,1-3H3.
What are the key properties of 2-chloro-5-methyl-4-N-[3-(2-methylpropoxy)propyl]benzene-1,4-diamine?
2-chloro-5-methyl-4-N-[3-(2-methylpropoxy)propyl]benzene-1,4-diamine has a molecular weight of 270.80 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-4-N-[3-(2-methylpropoxy)propyl]benzene-1,4-diamine is sourced from PubChem (CID 114097532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).