2-chloro-4-N-hexan-2-yl-5-methylbenzene-1,4-diamine

C13H21ClN2 — CID 115554851

IUPAC2-chloro-4-N-hexan-2-yl-5-methylbenzene-1,4-diamine
SMILESCCCCC(C)Nc1cc(Cl)c(N)cc1C
InChIInChI=1S/C13H21ClN2/c1-4-5-6-10(3)16-13-8-11(14)12(15)7-9(13)2/h7-8,10,16H,4-6,15H2,1-3H3
InChIKeySVYPUGHBPVTGNB-UHFFFAOYSA-N
MW240.78 g/mol
LogP4.22
Rot. Bonds5

About 2-chloro-4-N-hexan-2-yl-5-methylbenzene-1,4-diamine

2-chloro-4-N-hexan-2-yl-5-methylbenzene-1,4-diamine (PubChem CID 115554851) has the molecular formula C13H21ClN2 and a molecular weight of 240.78 g/mol. Its IUPAC name is 2-chloro-4-N-hexan-2-yl-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-hexan-2-yl-5-methylbenzene-1,4-diamine
PubChem CID115554851
Molecular FormulaC13H21ClN2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC Name2-chloro-4-N-hexan-2-yl-5-methylbenzene-1,4-diamine
SMILESCCCCC(C)Nc1cc(Cl)c(N)cc1C
InChIInChI=1S/C13H21ClN2/c1-4-5-6-10(3)16-13-8-11(14)12(15)7-9(13)2/h7-8,10,16H,4-6,15H2,1-3H3
InChIKeySVYPUGHBPVTGNB-UHFFFAOYSA-N
XLogP4.22
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 54.22
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

2,5-dichloro-4-methyl-N-nonan-2-ylaniline
CID 104726304
2-chloro-4-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,4-diamine
CID 113334355
2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine
CID 115566164
2-(4-amino-5-chloro-2-methylanilino)butan-1-ol
CID 115554567
4,5-dimethyl-2-N-pentan-2-ylbenzene-1,2-diamine
CID 107886633
2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine
CID 115554438
3,5-dichloro-6-N-hexan-2-ylpyridine-2,6-diamine
CID 102757808
2-chloro-5-methyl-4-N-(1-thiophen-2-ylpropan-2-yl)benzene-1,4-diamine
CID 115554957
2-chloro-5-methyl-4-N-[1-(4-methylphenyl)ethyl]benzene-1,4-diamine
CID 115554734
2-chloro-4-N,5-dimethylbenzene-1,4-diamine
CID 79006794
2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylbenzene-1,4-diamine
CID 115554408
N-hexan-2-yl-2-methyl-4-propan-2-yloxyaniline
CID 63451236

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-hexan-2-yl-5-methylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-hexan-2-yl-5-methylbenzene-1,4-diamine (CID 115554851) is 2-chloro-4-N-hexan-2-yl-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-hexan-2-yl-5-methylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-hexan-2-yl-5-methylbenzene-1,4-diamine is CCCCC(C)Nc1cc(Cl)c(N)cc1C.
What is the InChIKey of 2-chloro-4-N-hexan-2-yl-5-methylbenzene-1,4-diamine?
The InChIKey is SVYPUGHBPVTGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2/c1-4-5-6-10(3)16-13-8-11(14)12(15)7-9(13)2/h7-8,10,16H,4-6,15H2,1-3H3.
What are the key properties of 2-chloro-4-N-hexan-2-yl-5-methylbenzene-1,4-diamine?
2-chloro-4-N-hexan-2-yl-5-methylbenzene-1,4-diamine has a molecular weight of 240.78 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-hexan-2-yl-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 115554851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).