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'}

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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).