2,6-dichloro-N-(4-methylpentyl)-N-propylaniline;ethane;N-phenylformamide

C24H36Cl2N2O — CID 144845813

IUPAC2,6-dichloro-N-(4-methylpentyl)-N-propylaniline;ethane;N-phenylformamide
SMILESCC.CCCN(CCCC(C)C)c1c(Cl)cccc1Cl.O=CNc1ccccc1
InChIInChI=1S/C15H23Cl2N.C7H7NO.C2H6/c1-4-10-18(11-6-7-12(2)3)15-13(16)8-5-9-14(15)17;9-6-8-7-4-2-1-3-5-7;1-2/h5,8-9,12H,4,6-7,10-11H2,1-3H3;1-6H,(H,8,9);1-2H3
InChIKeyOOQSNLIQMJFTOJ-UHFFFAOYSA-N
MW439.47 g/mol
LogP7.93
Rot. Bonds9

About 2,6-dichloro-N-(4-methylpentyl)-N-propylaniline;ethane;N-phenylformamide

2,6-dichloro-N-(4-methylpentyl)-N-propylaniline;ethane;N-phenylformamide (PubChem CID 144845813) has the molecular formula C24H36Cl2N2O and a molecular weight of 439.47 g/mol. Its IUPAC name is 2,6-dichloro-N-(4-methylpentyl)-N-propylaniline;ethane;N-phenylformamide.

Molecular Properties

Compound Name2,6-dichloro-N-(4-methylpentyl)-N-propylaniline;ethane;N-phenylformamide
PubChem CID144845813
Molecular FormulaC24H36Cl2N2O
Molecular Weight439.47 g/mol
Exact Mass438.22
IUPAC Name2,6-dichloro-N-(4-methylpentyl)-N-propylaniline;ethane;N-phenylformamide
SMILESCC.CCCN(CCCC(C)C)c1c(Cl)cccc1Cl.O=CNc1ccccc1
InChIInChI=1S/C15H23Cl2N.C7H7NO.C2H6/c1-4-10-18(11-6-7-12(2)3)15-13(16)8-5-9-14(15)17;9-6-8-7-4-2-1-3-5-7;1-2/h5,8-9,12H,4,6-7,10-11H2,1-3H3;1-6H,(H,8,9);1-2H3
InChIKeyOOQSNLIQMJFTOJ-UHFFFAOYSA-N
XLogP7.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-2-(diethylamino)phenyl]formamide
CID 168653404
cesium;hydride;N-phenylformamide
CID 173414611
3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid
CID 82318030
2-[bis(3-methylbutyl)amino]-6-chlorobenzaldehyde
CID 107870270
3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid
CID 82318190
2-[N-(4-methylpentyl)anilino]acetic acid
CID 83158703
N-butyl-2-chloro-N-ethyl-6-(methylaminomethyl)aniline
CID 114068112
N'-(4-methylpentyl)-N'-phenylpropane-1,3-diamine
CID 83157179
N,N-dibutyl-3-chloro-2-[(propan-2-ylamino)methyl]aniline
CID 43281508
N-[2-(2-chlorophenyl)-2-(4-methylpentoxy)ethyl]propan-1-amine
CID 63475898
2-phenyl-1,1-dipropylhydrazine
CID 14228134
3-chloro-2-methyl-N-(4-methylpentyl)aniline
CID 83155980

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(4-methylpentyl)-N-propylaniline;ethane;N-phenylformamide?
The IUPAC name of 2,6-dichloro-N-(4-methylpentyl)-N-propylaniline;ethane;N-phenylformamide (CID 144845813) is 2,6-dichloro-N-(4-methylpentyl)-N-propylaniline;ethane;N-phenylformamide.
What is the SMILES notation for 2,6-dichloro-N-(4-methylpentyl)-N-propylaniline;ethane;N-phenylformamide?
The canonical SMILES for 2,6-dichloro-N-(4-methylpentyl)-N-propylaniline;ethane;N-phenylformamide is CC.CCCN(CCCC(C)C)c1c(Cl)cccc1Cl.O=CNc1ccccc1.
What is the InChIKey of 2,6-dichloro-N-(4-methylpentyl)-N-propylaniline;ethane;N-phenylformamide?
The InChIKey is OOQSNLIQMJFTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl2N.C7H7NO.C2H6/c1-4-10-18(11-6-7-12(2)3)15-13(16)8-5-9-14(15)17;9-6-8-7-4-2-1-3-5-7;1-2/h5,8-9,12H,4,6-7,10-11H2,1-3H3;1-6H,(H,8,9);1-2H3.
What are the key properties of 2,6-dichloro-N-(4-methylpentyl)-N-propylaniline;ethane;N-phenylformamide?
2,6-dichloro-N-(4-methylpentyl)-N-propylaniline;ethane;N-phenylformamide has a molecular weight of 439.47 g/mol, XLogP of 7.93, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-(4-methylpentyl)-N-propylaniline;ethane;N-phenylformamide is sourced from PubChem (CID 144845813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).