3-chloro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine

C11H17ClN2O — CID 104834865

IUPAC3-chloro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
SMILESCC(C)OCCNc1cccc(Cl)c1N
InChIInChI=1S/C11H17ClN2O/c1-8(2)15-7-6-14-10-5-3-4-9(12)11(10)13/h3-5,8,14H,6-7,13H2,1-2H3
InChIKeyAHTDOGXJVCMEBT-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.76
Rot. Bonds5

About 3-chloro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine

3-chloro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine (PubChem CID 104834865) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 3-chloro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
PubChem CID104834865
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name3-chloro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
SMILESCC(C)OCCNc1cccc(Cl)c1N
InChIInChI=1S/C11H17ClN2O/c1-8(2)15-7-6-14-10-5-3-4-9(12)11(10)13/h3-5,8,14H,6-7,13H2,1-2H3
InChIKeyAHTDOGXJVCMEBT-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-N-(2-propan-2-yloxyethyl)pyridine-2,3-diamine
CID 104758771
1-N-(2-but-3-enoxyethyl)-3-chlorobenzene-1,2-diamine
CID 106394473
3-chloro-1-N-hexylbenzene-1,2-diamine
CID 104834589
3-chloro-1-N-decylbenzene-1,2-diamine
CID 104834723
3-chloro-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
CID 104834817
2-chloro-5-methyl-4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine
CID 104758729
3-propan-2-yloxy-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 106007000
3-chloro-1-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzene-1,2-diamine
CID 104834477
3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 104834578
2-chloro-5-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 103768047
3-chloro-1-N-(2,2-dimethylpropyl)benzene-1,2-diamine
CID 104834204
4-(2-amino-3-chloroanilino)butan-1-ol
CID 106840311

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine (CID 104834865) is 3-chloro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine is CC(C)OCCNc1cccc(Cl)c1N.
What is the InChIKey of 3-chloro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine?
The InChIKey is AHTDOGXJVCMEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-8(2)15-7-6-14-10-5-3-4-9(12)11(10)13/h3-5,8,14H,6-7,13H2,1-2H3.
What are the key properties of 3-chloro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine?
3-chloro-1-N-(2-propan-2-yloxyethyl)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-(2-propan-2-yloxyethyl)benzene-1,2-diamine is sourced from PubChem (CID 104834865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).