1-N-[2-(4-chlorophenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine

C19H25ClN2O — CID 54796252

IUPAC1-N-[2-(4-chlorophenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(NCC(C)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H25ClN2O/c1-4-22(5-2)18-10-8-17(9-11-18)21-14-15(3)23-19-12-6-16(20)7-13-19/h6-13,15,21H,4-5,14H2,1-3H3
InChIKeyJSZDIHZVQSRPKO-UHFFFAOYSA-N
MW332.88 g/mol
LogP5.07
Rot. Bonds8

About 1-N-[2-(4-chlorophenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine

1-N-[2-(4-chlorophenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine (PubChem CID 54796252) has the molecular formula C19H25ClN2O and a molecular weight of 332.88 g/mol. Its IUPAC name is 1-N-[2-(4-chlorophenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[2-(4-chlorophenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine
PubChem CID54796252
Molecular FormulaC19H25ClN2O
Molecular Weight332.88 g/mol
Exact Mass332.17
IUPAC Name1-N-[2-(4-chlorophenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(NCC(C)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H25ClN2O/c1-4-22(5-2)18-10-8-17(9-11-18)21-14-15(3)23-19-12-6-16(20)7-13-19/h6-13,15,21H,4-5,14H2,1-3H3
InChIKeyJSZDIHZVQSRPKO-UHFFFAOYSA-N
XLogP5.07
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.88
LogP ≤ 55.07
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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Related Compounds

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2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
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(5-Chloro-2-propoxybenzyl)phenylamine
CID 2194466
N-[3-chloro-4-(4-methyl-1-piperazinyl)phenyl]-2-phenoxyacetamide
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3-acetamido-N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]propanamide
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2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 8002654
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CID 24818035

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(4-chlorophenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine?
The IUPAC name of 1-N-[2-(4-chlorophenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine (CID 54796252) is 1-N-[2-(4-chlorophenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[2-(4-chlorophenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[2-(4-chlorophenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine is CCN(CC)c1ccc(NCC(C)Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-N-[2-(4-chlorophenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine?
The InChIKey is JSZDIHZVQSRPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O/c1-4-22(5-2)18-10-8-17(9-11-18)21-14-15(3)23-19-12-6-16(20)7-13-19/h6-13,15,21H,4-5,14H2,1-3H3.
What are the key properties of 1-N-[2-(4-chlorophenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine?
1-N-[2-(4-chlorophenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine has a molecular weight of 332.88 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(4-chlorophenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine is sourced from PubChem (CID 54796252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).