2-chloro-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine

C12H18ClN3O — CID 28904413

IUPAC2-chloro-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine
SMILESNc1ccc(NCCN2CCOCC2)c(Cl)c1
InChIInChI=1S/C12H18ClN3O/c13-11-9-10(14)1-2-12(11)15-3-4-16-5-7-17-8-6-16/h1-2,9,15H,3-8,14H2
InChIKeyKBVMQRFPOQRCMZ-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.67
Rot. Bonds4

About 2-chloro-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine

2-chloro-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine (PubChem CID 28904413) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-chloro-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine
PubChem CID28904413
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name2-chloro-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine
SMILESNc1ccc(NCCN2CCOCC2)c(Cl)c1
InChIInChI=1S/C12H18ClN3O/c13-11-9-10(14)1-2-12(11)15-3-4-16-5-7-17-8-6-16/h1-2,9,15H,3-8,14H2
InChIKeyKBVMQRFPOQRCMZ-UHFFFAOYSA-N
XLogP1.67
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine (CID 28904413) is 2-chloro-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine is Nc1ccc(NCCN2CCOCC2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine?
The InChIKey is KBVMQRFPOQRCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c13-11-9-10(14)1-2-12(11)15-3-4-16-5-7-17-8-6-16/h1-2,9,15H,3-8,14H2.
What are the key properties of 2-chloro-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine?
2-chloro-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine has a molecular weight of 255.75 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine is sourced from PubChem (CID 28904413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).