3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine

C11H17ClN2O — CID 104834375

IUPAC3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine
SMILESCCOCC(C)Nc1cccc(Cl)c1N
InChIInChI=1S/C11H17ClN2O/c1-3-15-7-8(2)14-10-6-4-5-9(12)11(10)13/h4-6,8,14H,3,7,13H2,1-2H3
InChIKeyDPLXCGKZFVFXSQ-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.76
Rot. Bonds5

About 3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine

3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine (PubChem CID 104834375) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine
PubChem CID104834375
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine
SMILESCCOCC(C)Nc1cccc(Cl)c1N
InChIInChI=1S/C11H17ClN2O/c1-3-15-7-8(2)14-10-6-4-5-9(12)11(10)13/h4-6,8,14H,3,7,13H2,1-2H3
InChIKeyDPLXCGKZFVFXSQ-UHFFFAOYSA-N
XLogP2.76
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.76
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

1-N-butan-2-yl-3-chlorobenzene-1,2-diamine
CID 104833933
3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine
CID 104833946
2-chloro-6-(1-ethoxypropan-2-ylamino)benzonitrile
CID 62502456
2-chloro-6-(1-ethoxypropan-2-ylamino)benzoic acid
CID 62710680
3-chloro-1-N-(5-methylhexan-2-yl)benzene-1,2-diamine
CID 104834574
3-chloro-1-N-(3-ethylpentan-2-yl)benzene-1,2-diamine
CID 104834569
3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine
CID 104834299
methyl 2-(2-amino-3-chloroanilino)propanoate
CID 104834283
3-chloro-2-fluoro-N-(1-methoxypropan-2-yl)aniline
CID 62535633
1-N-(1-ethoxy-3-methylbutan-2-yl)-3-fluorobenzene-1,2-diamine
CID 114114779
2-chloro-N-(1-methoxypropan-2-yl)aniline
CID 62535626
2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid
CID 79522042

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine (CID 104834375) is 3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine is CCOCC(C)Nc1cccc(Cl)c1N.
What is the InChIKey of 3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine?
The InChIKey is DPLXCGKZFVFXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-3-15-7-8(2)14-10-6-4-5-9(12)11(10)13/h4-6,8,14H,3,7,13H2,1-2H3.
What are the key properties of 3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine?
3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine has a molecular weight of 228.72 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine is sourced from PubChem (CID 104834375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).