N-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline

C18H22ClNO — CID 82095955

IUPACN-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline
SMILESCc1ccc(NCCCCOc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C18H22ClNO/c1-14-5-8-17(13-15(14)2)20-11-3-4-12-21-18-9-6-16(19)7-10-18/h5-10,13,20H,3-4,11-12H2,1-2H3
InChIKeyALCMVSTTZZYNMJ-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.23
Rot. Bonds7

About N-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline

N-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline (PubChem CID 82095955) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline
PubChem CID82095955
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline
SMILESCc1ccc(NCCCCOc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C18H22ClNO/c1-14-5-8-17(13-15(14)2)20-11-3-4-12-21-18-9-6-16(19)7-10-18/h5-10,13,20H,3-4,11-12H2,1-2H3
InChIKeyALCMVSTTZZYNMJ-UHFFFAOYSA-N
XLogP5.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-N-[4-(3-methylphenoxy)butyl]aniline
CID 82095952
3-chloro-N-[4-(4-methylphenoxy)butyl]aniline
CID 82096501
N-[4-(4-chlorophenoxy)butyl]-2-methylaniline
CID 82096216
3-chloro-4-fluoro-N-(4-phenoxybutyl)aniline
CID 82095796
3,4-difluoro-N-[3-(4-methylphenoxy)propyl]aniline
CID 82096628
5-(4-chlorophenoxy)-N-methylpentan-1-amine
CID 62454431
N'-(3,4-dimethylphenyl)butane-1,4-diamine
CID 94253623
3-chloro-4-methyl-N-(3-phenoxypropyl)aniline
CID 63489969
N-(4-butoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine
CID 54808319
N'-(4-chlorophenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54806067
N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806277
4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517333

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline?
The IUPAC name of N-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline (CID 82095955) is N-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline.
What is the SMILES notation for N-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline?
The canonical SMILES for N-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline is Cc1ccc(NCCCCOc2ccc(Cl)cc2)cc1C.
What is the InChIKey of N-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline?
The InChIKey is ALCMVSTTZZYNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-14-5-8-17(13-15(14)2)20-11-3-4-12-21-18-9-6-16(19)7-10-18/h5-10,13,20H,3-4,11-12H2,1-2H3.
What are the key properties of N-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline?
N-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline has a molecular weight of 303.83 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline is sourced from PubChem (CID 82095955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).