3-chloro-4-methyl-N-[2-(2-methylphenoxy)butyl]aniline

C18H22ClNO — CID 54797627

IUPAC3-chloro-4-methyl-N-[2-(2-methylphenoxy)butyl]aniline
SMILESCCC(CNc1ccc(C)c(Cl)c1)Oc1ccccc1C
InChIInChI=1S/C18H22ClNO/c1-4-16(21-18-8-6-5-7-14(18)3)12-20-15-10-9-13(2)17(19)11-15/h5-11,16,20H,4,12H2,1-3H3
InChIKeyNZMWELYSCWXIEZ-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.23
Rot. Bonds6

About 3-chloro-4-methyl-N-[2-(2-methylphenoxy)butyl]aniline

3-chloro-4-methyl-N-[2-(2-methylphenoxy)butyl]aniline (PubChem CID 54797627) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[2-(2-methylphenoxy)butyl]aniline.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[2-(2-methylphenoxy)butyl]aniline
PubChem CID54797627
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name3-chloro-4-methyl-N-[2-(2-methylphenoxy)butyl]aniline
SMILESCCC(CNc1ccc(C)c(Cl)c1)Oc1ccccc1C
InChIInChI=1S/C18H22ClNO/c1-4-16(21-18-8-6-5-7-14(18)3)12-20-15-10-9-13(2)17(19)11-15/h5-11,16,20H,4,12H2,1-3H3
InChIKeyNZMWELYSCWXIEZ-UHFFFAOYSA-N
XLogP5.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

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

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Related Compounds

3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54797567
N-butan-2-yl-2-(2-methylphenoxy)butan-1-amine
CID 46736333
N-[2-(2-methylphenoxy)butyl]-2-propan-2-ylaniline
CID 54800392
N-[2-(2-methylphenoxy)butyl]-3-(3-phenylpropoxy)aniline
CID 54801839
N-[2-(2-butan-2-ylphenoxy)ethyl]-3-chloro-4-methylaniline
CID 54797632
N'-(3-chloro-4-methylphenyl)-N-(3-methoxyphenyl)ethane-1,2-diamine
CID 54807166
N-[2-(2-methylphenoxy)butyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111824393
3-chloro-4-methyl-N-(3-phenoxypropyl)aniline
CID 63489969
3-chloro-N-dodecyl-4-methylaniline
CID 63487569
N-benzyl-3-chloro-4-methylaniline
CID 18778604
(2S)-2-amino-3,3-dimethyl-N-[2-(2-methylphenoxy)butyl]butanamide
CID 119819943
1-N-(3-chloro-4-methylphenyl)hexane-1,2-diamine
CID 83951009

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[2-(2-methylphenoxy)butyl]aniline?
The IUPAC name of 3-chloro-4-methyl-N-[2-(2-methylphenoxy)butyl]aniline (CID 54797627) is 3-chloro-4-methyl-N-[2-(2-methylphenoxy)butyl]aniline.
What is the SMILES notation for 3-chloro-4-methyl-N-[2-(2-methylphenoxy)butyl]aniline?
The canonical SMILES for 3-chloro-4-methyl-N-[2-(2-methylphenoxy)butyl]aniline is CCC(CNc1ccc(C)c(Cl)c1)Oc1ccccc1C.
What is the InChIKey of 3-chloro-4-methyl-N-[2-(2-methylphenoxy)butyl]aniline?
The InChIKey is NZMWELYSCWXIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-4-16(21-18-8-6-5-7-14(18)3)12-20-15-10-9-13(2)17(19)11-15/h5-11,16,20H,4,12H2,1-3H3.
What are the key properties of 3-chloro-4-methyl-N-[2-(2-methylphenoxy)butyl]aniline?
3-chloro-4-methyl-N-[2-(2-methylphenoxy)butyl]aniline has a molecular weight of 303.83 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[2-(2-methylphenoxy)butyl]aniline is sourced from PubChem (CID 54797627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).