N'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine

C19H24ClFN2O — CID 54809601

IUPACN'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine
SMILESCC(C)CCOc1ccc(NCCNc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C19H24ClFN2O/c1-14(2)9-12-24-17-6-3-15(4-7-17)22-10-11-23-16-5-8-19(21)18(20)13-16/h3-8,13-14,22-23H,9-12H2,1-2H3
InChIKeyLQFIXJVBXHVLFY-UHFFFAOYSA-N
MW350.87 g/mol
LogP5.43
Rot. Bonds9

About N'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine

N'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine (PubChem CID 54809601) has the molecular formula C19H24ClFN2O and a molecular weight of 350.87 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine
PubChem CID54809601
Molecular FormulaC19H24ClFN2O
Molecular Weight350.87 g/mol
Exact Mass350.16
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine
SMILESCC(C)CCOc1ccc(NCCNc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C19H24ClFN2O/c1-14(2)9-12-24-17-6-3-15(4-7-17)22-10-11-23-16-5-8-19(21)18(20)13-16/h3-8,13-14,22-23H,9-12H2,1-2H3
InChIKeyLQFIXJVBXHVLFY-UHFFFAOYSA-N
XLogP5.43
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.87
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54805537
N'-butan-2-yl-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54808517
3-chloro-4-fluoro-N-(2-phenoxyethyl)aniline
CID 39365277
N-(3-chloro-4-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 54809625
3-chloro-4-fluoro-N-(4-phenoxybutyl)aniline
CID 82095796
N-[2-(3,5-dimethylphenoxy)ethyl]-4-(3-methylbutoxy)aniline
CID 54799350
N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808037
N'-(4-chlorophenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54806067
3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline
CID 43119238
N'-(2-chlorophenyl)-N-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54806534
3,4-dichloro-N-[2-(3-methylbutoxy)ethyl]aniline
CID 63490012
4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112876167

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine (CID 54809601) is N'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine is CC(C)CCOc1ccc(NCCNc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine?
The InChIKey is LQFIXJVBXHVLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN2O/c1-14(2)9-12-24-17-6-3-15(4-7-17)22-10-11-23-16-5-8-19(21)18(20)13-16/h3-8,13-14,22-23H,9-12H2,1-2H3.
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine?
N'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine has a molecular weight of 350.87 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 54809601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).