3-chloro-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine

C14H21ClN2O — CID 115126953

IUPAC3-chloro-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine
SMILESCN(CCC1CCOCC1)c1c(N)cccc1Cl
InChIInChI=1S/C14H21ClN2O/c1-17(8-5-11-6-9-18-10-7-11)14-12(15)3-2-4-13(14)16/h2-4,11H,5-10,16H2,1H3
InChIKeySABLTEUNQKQDEE-UHFFFAOYSA-N
MW268.79 g/mol
LogP3.18
Rot. Bonds4

About 3-chloro-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine

3-chloro-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine (PubChem CID 115126953) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 3-chloro-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine
PubChem CID115126953
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name3-chloro-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine
SMILESCN(CCC1CCOCC1)c1c(N)cccc1Cl
InChIInChI=1S/C14H21ClN2O/c1-17(8-5-11-6-9-18-10-7-11)14-12(15)3-2-4-13(14)16/h2-4,11H,5-10,16H2,1H3
InChIKeySABLTEUNQKQDEE-UHFFFAOYSA-N
XLogP3.18
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-methyl-3-N-[2-(oxan-4-yl)ethyl]benzene-1,3-diamine
CID 117041035
2-N-(2-cyclohexylethyl)-2-N,3-dimethylbenzene-1,2-diamine
CID 115126165
2-N-(2-cyclopentylethyl)-3-fluoro-2-N-methylbenzene-1,2-diamine
CID 115125891
2-amino-6-chloro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63726437
3-chloro-2-N-(4-ethylcyclohexyl)-2-N-methylbenzene-1,2-diamine
CID 63402926
3-chloro-2-N,2-N-dimethyl-1-N-(oxan-4-yl)benzene-1,2-diamine
CID 43739695
3-chloro-2-(chloromethyl)-N-methyl-N-(oxan-4-ylmethyl)aniline
CID 63713629
2-N-butyl-3-chloro-2-N-cyclopropylbenzene-1,2-diamine
CID 61440812
2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline
CID 62385324
2-(2-amino-6-chloro-N-cyclobutylanilino)ethanol
CID 102859508
N-(2-chloroethyl)-N-methyl-2-(oxan-4-yl)ethanamine
CID 115215246
3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 63711397

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine (CID 115126953) is 3-chloro-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine is CN(CCC1CCOCC1)c1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine?
The InChIKey is SABLTEUNQKQDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-17(8-5-11-6-9-18-10-7-11)14-12(15)3-2-4-13(14)16/h2-4,11H,5-10,16H2,1H3.
What are the key properties of 3-chloro-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine?
3-chloro-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine has a molecular weight of 268.79 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N-methyl-2-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 115126953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).