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

C11H15ClN2O — CID 104834544

IUPAC3-chloro-1-N-(oxan-3-yl)benzene-1,2-diamine
SMILESNc1c(Cl)cccc1NC1CCCOC1
InChIInChI=1S/C11H15ClN2O/c12-9-4-1-5-10(11(9)13)14-8-3-2-6-15-7-8/h1,4-5,8,14H,2-3,6-7,13H2
InChIKeyLRTHNKHLHPNXOQ-UHFFFAOYSA-N
MW226.71 g/mol
LogP2.51
Rot. Bonds2

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

3-chloro-1-N-(oxan-3-yl)benzene-1,2-diamine (PubChem CID 104834544) has the molecular formula C11H15ClN2O and a molecular weight of 226.71 g/mol. Its IUPAC name is 3-chloro-1-N-(oxan-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-(oxan-3-yl)benzene-1,2-diamine
PubChem CID104834544
Molecular FormulaC11H15ClN2O
Molecular Weight226.71 g/mol
Exact Mass226.09
IUPAC Name3-chloro-1-N-(oxan-3-yl)benzene-1,2-diamine
SMILESNc1c(Cl)cccc1NC1CCCOC1
InChIInChI=1S/C11H15ClN2O/c12-9-4-1-5-10(11(9)13)14-8-3-2-6-15-7-8/h1,4-5,8,14H,2-3,6-7,13H2
InChIKeyLRTHNKHLHPNXOQ-UHFFFAOYSA-N
XLogP2.51
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 52.51
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

N-(2-bromo-3-chlorophenyl)oxan-3-amine
CID 103478147
N-(2,3-dichlorophenyl)oxolan-3-amine
CID 63331897
3-chloro-1-N-(4-methylcyclohexyl)benzene-1,2-diamine
CID 104833978
N-(2-chlorophenyl)oxepan-4-amine
CID 65076772
3-chloro-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine
CID 104834789
4-N-(oxan-3-yl)quinoline-4,8-diamine
CID 83060374
2-amino-3-(oxolan-3-ylamino)benzamide
CID 115546663
2-fluoro-6-(oxan-3-ylamino)benzonitrile
CID 63611402
1-N-(oxolan-3-yl)-3-propan-2-yloxybenzene-1,2-diamine
CID 113393400
4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide
CID 55191266
5-(2-amino-3-chloroanilino)piperidin-2-one
CID 104834553
3-chloro-1-N-(2,3-dihydro-1-benzofuran-3-yl)benzene-1,2-diamine
CID 104834591

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-(oxan-3-yl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-(oxan-3-yl)benzene-1,2-diamine (CID 104834544) is 3-chloro-1-N-(oxan-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-(oxan-3-yl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-(oxan-3-yl)benzene-1,2-diamine is Nc1c(Cl)cccc1NC1CCCOC1.
What is the InChIKey of 3-chloro-1-N-(oxan-3-yl)benzene-1,2-diamine?
The InChIKey is LRTHNKHLHPNXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O/c12-9-4-1-5-10(11(9)13)14-8-3-2-6-15-7-8/h1,4-5,8,14H,2-3,6-7,13H2.
What are the key properties of 3-chloro-1-N-(oxan-3-yl)benzene-1,2-diamine?
3-chloro-1-N-(oxan-3-yl)benzene-1,2-diamine has a molecular weight of 226.71 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-(oxan-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 104834544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).