2-chloro-N-[2-(3-methylphenoxy)butyl]aniline

C17H20ClNO — CID 54796120

IUPAC2-chloro-N-[2-(3-methylphenoxy)butyl]aniline
SMILESCCC(CNc1ccccc1Cl)Oc1cccc(C)c1
InChIInChI=1S/C17H20ClNO/c1-3-14(20-15-8-6-7-13(2)11-15)12-19-17-10-5-4-9-16(17)18/h4-11,14,19H,3,12H2,1-2H3
InChIKeyJFKHTEUIPSWEPM-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.92
Rot. Bonds6

About 2-chloro-N-[2-(3-methylphenoxy)butyl]aniline

2-chloro-N-[2-(3-methylphenoxy)butyl]aniline (PubChem CID 54796120) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-chloro-N-[2-(3-methylphenoxy)butyl]aniline.

Molecular Properties

Compound Name2-chloro-N-[2-(3-methylphenoxy)butyl]aniline
PubChem CID54796120
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name2-chloro-N-[2-(3-methylphenoxy)butyl]aniline
SMILESCCC(CNc1ccccc1Cl)Oc1cccc(C)c1
InChIInChI=1S/C17H20ClNO/c1-3-14(20-15-8-6-7-13(2)11-15)12-19-17-10-5-4-9-16(17)18/h4-11,14,19H,3,12H2,1-2H3
InChIKeyJFKHTEUIPSWEPM-UHFFFAOYSA-N
XLogP4.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

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Related Compounds

N-ethyl-2-(3-methylphenoxy)butan-1-amine
CID 54798641
5-chloro-4-[2-(3-methylphenoxy)butylamino]-1H-pyridazin-6-one
CID 133335669
2,4,5-trichloro-N-(2-phenoxybutyl)aniline
CID 54797577
N-[2-(3-methylphenoxy)butyl]-4-phenylmethoxyaniline
CID 54799482
2,5-dichloro-N-[2-(4-methylphenoxy)butyl]aniline
CID 54798586
2-chloro-N-(2-ethylbutyl)aniline
CID 29278221
N-(2-phenoxybutyl)naphthalen-1-amine
CID 46736265
2-(2-chloroanilino)-1-(3-methylphenyl)ethanol
CID 82044958
2-fluoro-N-(2-phenoxybutyl)aniline
CID 54798251
3-amino-2-methyl-N-[2-(3-methylphenoxy)butyl]butanamide
CID 120502281
N-tert-butyl-2-(3-chlorophenoxy)butan-1-amine
CID 62460087
N-[2-(3-methylphenoxy)butyl]piperidine-4-carboxamide
CID 119344253

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3-methylphenoxy)butyl]aniline?
The IUPAC name of 2-chloro-N-[2-(3-methylphenoxy)butyl]aniline (CID 54796120) is 2-chloro-N-[2-(3-methylphenoxy)butyl]aniline.
What is the SMILES notation for 2-chloro-N-[2-(3-methylphenoxy)butyl]aniline?
The canonical SMILES for 2-chloro-N-[2-(3-methylphenoxy)butyl]aniline is CCC(CNc1ccccc1Cl)Oc1cccc(C)c1.
What is the InChIKey of 2-chloro-N-[2-(3-methylphenoxy)butyl]aniline?
The InChIKey is JFKHTEUIPSWEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-3-14(20-15-8-6-7-13(2)11-15)12-19-17-10-5-4-9-16(17)18/h4-11,14,19H,3,12H2,1-2H3.
What are the key properties of 2-chloro-N-[2-(3-methylphenoxy)butyl]aniline?
2-chloro-N-[2-(3-methylphenoxy)butyl]aniline has a molecular weight of 289.81 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3-methylphenoxy)butyl]aniline is sourced from PubChem (CID 54796120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).