3-chloro-N-[4-(4-methylphenoxy)butyl]aniline

C17H20ClNO — CID 82096501

IUPAC3-chloro-N-[4-(4-methylphenoxy)butyl]aniline
SMILESCc1ccc(OCCCCNc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H20ClNO/c1-14-7-9-17(10-8-14)20-12-3-2-11-19-16-6-4-5-15(18)13-16/h4-10,13,19H,2-3,11-12H2,1H3
InChIKeyBODPIVKPACTRAM-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.92
Rot. Bonds7

About 3-chloro-N-[4-(4-methylphenoxy)butyl]aniline

3-chloro-N-[4-(4-methylphenoxy)butyl]aniline (PubChem CID 82096501) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 3-chloro-N-[4-(4-methylphenoxy)butyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[4-(4-methylphenoxy)butyl]aniline
PubChem CID82096501
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name3-chloro-N-[4-(4-methylphenoxy)butyl]aniline
SMILESCc1ccc(OCCCCNc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H20ClNO/c1-14-7-9-17(10-8-14)20-12-3-2-11-19-16-6-4-5-15(18)13-16/h4-10,13,19H,2-3,11-12H2,1H3
InChIKeyBODPIVKPACTRAM-UHFFFAOYSA-N
XLogP4.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.92
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

N-[4-(4-methylphenoxy)butyl]aniline
CID 82096490
N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806277
N-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline
CID 82095955
N-(3-chlorophenyl)-4-(4-methylphenoxy)butanamide
CID 2709974
3,4-difluoro-N-[3-(4-methylphenoxy)propyl]aniline
CID 82096628
3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline
CID 62597196
N-[2-(4-methylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800838
4-[2-(3-chloroanilino)ethoxy]benzoic acid
CID 103234177
N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750
3-chloro-N-[(4-propoxyphenyl)methyl]aniline
CID 29296989
3,5-dimethyl-N-(4-phenoxybutyl)aniline
CID 82096327
N-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine
CID 54806257

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(4-methylphenoxy)butyl]aniline?
The IUPAC name of 3-chloro-N-[4-(4-methylphenoxy)butyl]aniline (CID 82096501) is 3-chloro-N-[4-(4-methylphenoxy)butyl]aniline.
What is the SMILES notation for 3-chloro-N-[4-(4-methylphenoxy)butyl]aniline?
The canonical SMILES for 3-chloro-N-[4-(4-methylphenoxy)butyl]aniline is Cc1ccc(OCCCCNc2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[4-(4-methylphenoxy)butyl]aniline?
The InChIKey is BODPIVKPACTRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-14-7-9-17(10-8-14)20-12-3-2-11-19-16-6-4-5-15(18)13-16/h4-10,13,19H,2-3,11-12H2,1H3.
What are the key properties of 3-chloro-N-[4-(4-methylphenoxy)butyl]aniline?
3-chloro-N-[4-(4-methylphenoxy)butyl]aniline has a molecular weight of 289.81 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(4-methylphenoxy)butyl]aniline is sourced from PubChem (CID 82096501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).