2-chloro-4-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine

C13H21ClN2O — CID 113334355

IUPAC2-chloro-4-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine
SMILESCCCC(COC)Nc1cc(Cl)c(N)cc1C
InChIInChI=1S/C13H21ClN2O/c1-4-5-10(8-17-3)16-13-7-11(14)12(15)6-9(13)2/h6-7,10,16H,4-5,8,15H2,1-3H3
InChIKeyVANAXIUTPHWTHG-UHFFFAOYSA-N
MW256.78 g/mol
LogP3.46
Rot. Bonds6

About 2-chloro-4-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine

2-chloro-4-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine (PubChem CID 113334355) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 2-chloro-4-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine
PubChem CID113334355
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name2-chloro-4-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine
SMILESCCCC(COC)Nc1cc(Cl)c(N)cc1C
InChIInChI=1S/C13H21ClN2O/c1-4-5-10(8-17-3)16-13-7-11(14)12(15)6-9(13)2/h6-7,10,16H,4-5,8,15H2,1-3H3
InChIKeyVANAXIUTPHWTHG-UHFFFAOYSA-N
XLogP3.46
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 53.46
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-bromo-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine
CID 114048264
4-fluoro-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,2-diamine
CID 103590454
2-(4-amino-5-chloro-2-methylanilino)butan-1-ol
CID 115554567
2-chloro-4-N-hexan-2-yl-5-methylbenzene-1,4-diamine
CID 115554851
4-fluoro-5-iodo-2-N-(1-methoxypentan-2-yl)benzene-1,2-diamine
CID 66099739
5-methoxy-4-N-(2,4,5-trichlorophenyl)pentane-1,4-diamine
CID 103387083
2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline
CID 106891579
N-(4-amino-5-chloro-2-methylphenyl)-2-methoxyethanesulfonamide
CID 113438985
2-chloro-4-N,5-dimethylbenzene-1,4-diamine
CID 79006794
4,5-dimethyl-2-N-octan-4-ylbenzene-1,2-diamine
CID 114281304
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine (CID 113334355) is 2-chloro-4-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine is CCCC(COC)Nc1cc(Cl)c(N)cc1C.
What is the InChIKey of 2-chloro-4-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine?
The InChIKey is VANAXIUTPHWTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-4-5-10(8-17-3)16-13-7-11(14)12(15)6-9(13)2/h6-7,10,16H,4-5,8,15H2,1-3H3.
What are the key properties of 2-chloro-4-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine?
2-chloro-4-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine has a molecular weight of 256.78 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 113334355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).