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

C14H21ClN2O — CID 115929193

IUPAC2-chloro-1-N,1-N-dimethyl-4-N-[1-(oxolan-3-yl)ethyl]benzene-1,4-diamine
SMILESCC(Nc1ccc(N(C)C)c(Cl)c1)C1CCOC1
InChIInChI=1S/C14H21ClN2O/c1-10(11-6-7-18-9-11)16-12-4-5-14(17(2)3)13(15)8-12/h4-5,8,10-11,16H,6-7,9H2,1-3H3
InChIKeySRAYFAGCQSALAB-UHFFFAOYSA-N
MW268.79 g/mol
LogP3.24
Rot. Bonds4

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

2-chloro-1-N,1-N-dimethyl-4-N-[1-(oxolan-3-yl)ethyl]benzene-1,4-diamine (PubChem CID 115929193) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 2-chloro-1-N,1-N-dimethyl-4-N-[1-(oxolan-3-yl)ethyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N,1-N-dimethyl-4-N-[1-(oxolan-3-yl)ethyl]benzene-1,4-diamine
PubChem CID115929193
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name2-chloro-1-N,1-N-dimethyl-4-N-[1-(oxolan-3-yl)ethyl]benzene-1,4-diamine
SMILESCC(Nc1ccc(N(C)C)c(Cl)c1)C1CCOC1
InChIInChI=1S/C14H21ClN2O/c1-10(11-6-7-18-9-11)16-12-4-5-14(17(2)3)13(15)8-12/h4-5,8,10-11,16H,6-7,9H2,1-3H3
InChIKeySRAYFAGCQSALAB-UHFFFAOYSA-N
XLogP3.24
TPSA24.50 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 ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N,1-N-dimethyl-4-N-[1-(oxolan-3-yl)ethyl]benzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N,1-N-dimethyl-4-N-[1-(oxolan-3-yl)ethyl]benzene-1,4-diamine (CID 115929193) is 2-chloro-1-N,1-N-dimethyl-4-N-[1-(oxolan-3-yl)ethyl]benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N,1-N-dimethyl-4-N-[1-(oxolan-3-yl)ethyl]benzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N,1-N-dimethyl-4-N-[1-(oxolan-3-yl)ethyl]benzene-1,4-diamine is CC(Nc1ccc(N(C)C)c(Cl)c1)C1CCOC1.
What is the InChIKey of 2-chloro-1-N,1-N-dimethyl-4-N-[1-(oxolan-3-yl)ethyl]benzene-1,4-diamine?
The InChIKey is SRAYFAGCQSALAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-10(11-6-7-18-9-11)16-12-4-5-14(17(2)3)13(15)8-12/h4-5,8,10-11,16H,6-7,9H2,1-3H3.
What are the key properties of 2-chloro-1-N,1-N-dimethyl-4-N-[1-(oxolan-3-yl)ethyl]benzene-1,4-diamine?
2-chloro-1-N,1-N-dimethyl-4-N-[1-(oxolan-3-yl)ethyl]benzene-1,4-diamine has a molecular weight of 268.79 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N,1-N-dimethyl-4-N-[1-(oxolan-3-yl)ethyl]benzene-1,4-diamine is sourced from PubChem (CID 115929193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).