4-chloro-5-methyl-3-propan-2-ylbenzene-1,2-diamine

C10H15ClN2 — CID 121227401

IUPAC4-chloro-5-methyl-3-propan-2-ylbenzene-1,2-diamine
SMILESCc1cc(N)c(N)c(C(C)C)c1Cl
InChIInChI=1S/C10H15ClN2/c1-5(2)8-9(11)6(3)4-7(12)10(8)13/h4-5H,12-13H2,1-3H3
InChIKeyAQYHPMLBSPIOPY-UHFFFAOYSA-N
MW198.70 g/mol
LogP2.94
Rot. Bonds1

About 4-chloro-5-methyl-3-propan-2-ylbenzene-1,2-diamine

4-chloro-5-methyl-3-propan-2-ylbenzene-1,2-diamine (PubChem CID 121227401) has the molecular formula C10H15ClN2 and a molecular weight of 198.70 g/mol. Its IUPAC name is 4-chloro-5-methyl-3-propan-2-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-methyl-3-propan-2-ylbenzene-1,2-diamine
PubChem CID121227401
Molecular FormulaC10H15ClN2
Molecular Weight198.70 g/mol
Exact Mass198.09
IUPAC Name4-chloro-5-methyl-3-propan-2-ylbenzene-1,2-diamine
SMILESCc1cc(N)c(N)c(C(C)C)c1Cl
InChIInChI=1S/C10H15ClN2/c1-5(2)8-9(11)6(3)4-7(12)10(8)13/h4-5H,12-13H2,1-3H3
InChIKeyAQYHPMLBSPIOPY-UHFFFAOYSA-N
XLogP2.94
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.70
LogP ≤ 52.94
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

3,4,5-trichloro-2,6-di(propan-2-yl)aniline
CID 141053137
3,4-dichloro-2,5-dimethylaniline
CID 19096888
3-propan-2-ylbenzene-1,2,4-triamine
CID 66850331
2,4,6-trimethyl-3-propan-2-ylaniline
CID 121008425
3,4,5-trichloro-2-fluoro-6-propan-2-ylaniline
CID 156531103
2-chloro-4-iodo-5-methylbenzene-1,3-diamine
CID 90436399
4-bromo-2-fluoro-5-methyl-3-propan-2-ylaniline
CID 176725034
2-chloro-4,5-dimethylaniline
CID 53416768
2,5-dichloro-3-methylaniline;ethane
CID 155747818
3,6-dichloro-2-propan-2-ylaniline
CID 21336280
4-[(4-amino-2-chloro-3-methyl-5-propan-2-ylphenyl)methyl]-3,5-dichloro-2-methyl-6-propan-2-ylaniline
CID 87073533
3-butan-2-yl-2-chloro-5-methyl-4-(trifluoromethyl)aniline
CID 170594256

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-3-propan-2-ylbenzene-1,2-diamine?
The IUPAC name of 4-chloro-5-methyl-3-propan-2-ylbenzene-1,2-diamine (CID 121227401) is 4-chloro-5-methyl-3-propan-2-ylbenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-methyl-3-propan-2-ylbenzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-methyl-3-propan-2-ylbenzene-1,2-diamine is Cc1cc(N)c(N)c(C(C)C)c1Cl.
What is the InChIKey of 4-chloro-5-methyl-3-propan-2-ylbenzene-1,2-diamine?
The InChIKey is AQYHPMLBSPIOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2/c1-5(2)8-9(11)6(3)4-7(12)10(8)13/h4-5H,12-13H2,1-3H3.
What are the key properties of 4-chloro-5-methyl-3-propan-2-ylbenzene-1,2-diamine?
4-chloro-5-methyl-3-propan-2-ylbenzene-1,2-diamine has a molecular weight of 198.70 g/mol, XLogP of 2.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-3-propan-2-ylbenzene-1,2-diamine is sourced from PubChem (CID 121227401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).