3-chloro-2-N-propan-2-ylbenzene-1,2-diamine

C9H13ClN2 — CID 10702658

IUPAC3-chloro-2-N-propan-2-ylbenzene-1,2-diamine
SMILESCC(C)Nc1c(N)cccc1Cl
InChIInChI=1S/C9H13ClN2/c1-6(2)12-9-7(10)4-3-5-8(9)11/h3-6,12H,11H2,1-2H3
InChIKeyYIILUJIILCYFNQ-UHFFFAOYSA-N
MW184.67 g/mol
LogP2.74
Rot. Bonds2

About 3-chloro-2-N-propan-2-ylbenzene-1,2-diamine

3-chloro-2-N-propan-2-ylbenzene-1,2-diamine (PubChem CID 10702658) has the molecular formula C9H13ClN2 and a molecular weight of 184.67 g/mol. Its IUPAC name is 3-chloro-2-N-propan-2-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-2-N-propan-2-ylbenzene-1,2-diamine
PubChem CID10702658
Molecular FormulaC9H13ClN2
Molecular Weight184.67 g/mol
Exact Mass184.08
IUPAC Name3-chloro-2-N-propan-2-ylbenzene-1,2-diamine
SMILESCC(C)Nc1c(N)cccc1Cl
InChIInChI=1S/C9H13ClN2/c1-6(2)12-9-7(10)4-3-5-8(9)11/h3-6,12H,11H2,1-2H3
InChIKeyYIILUJIILCYFNQ-UHFFFAOYSA-N
XLogP2.74
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N-propan-2-ylbenzene-1,2-diamine?
The IUPAC name of 3-chloro-2-N-propan-2-ylbenzene-1,2-diamine (CID 10702658) is 3-chloro-2-N-propan-2-ylbenzene-1,2-diamine.
What is the SMILES notation for 3-chloro-2-N-propan-2-ylbenzene-1,2-diamine?
The canonical SMILES for 3-chloro-2-N-propan-2-ylbenzene-1,2-diamine is CC(C)Nc1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-N-propan-2-ylbenzene-1,2-diamine?
The InChIKey is YIILUJIILCYFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2/c1-6(2)12-9-7(10)4-3-5-8(9)11/h3-6,12H,11H2,1-2H3.
What are the key properties of 3-chloro-2-N-propan-2-ylbenzene-1,2-diamine?
3-chloro-2-N-propan-2-ylbenzene-1,2-diamine has a molecular weight of 184.67 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N-propan-2-ylbenzene-1,2-diamine is sourced from PubChem (CID 10702658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).