3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline

C18H22ClNO — CID 63445695

IUPAC3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline
SMILESCCc1ccccc1CNc1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C18H22ClNO/c1-4-14-7-5-6-8-15(14)12-20-16-9-10-18(17(19)11-16)21-13(2)3/h5-11,13,20H,4,12H2,1-3H3
InChIKeySORWJFZFKIFKMN-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.30
Rot. Bonds6

About 3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline

3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline (PubChem CID 63445695) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline
PubChem CID63445695
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline
SMILESCCc1ccccc1CNc1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C18H22ClNO/c1-4-14-7-5-6-8-15(14)12-20-16-9-10-18(17(19)11-16)21-13(2)3/h5-11,13,20H,4,12H2,1-3H3
InChIKeySORWJFZFKIFKMN-UHFFFAOYSA-N
XLogP5.30
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 ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-aminophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline
CID 66417261
4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol
CID 43727146
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propan-2-yloxyaniline
CID 63445564
3-chloro-N-[(1-ethylpyrrol-2-yl)methyl]-4-propan-2-yloxyaniline
CID 66412521
3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline
CID 43727125
3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline
CID 43727132
3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-propan-2-yloxyaniline
CID 43727082
3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-yloxyaniline
CID 60535429
2-(3-chloro-4-propan-2-yloxyanilino)acetamide
CID 96674678
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 43727111
3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline
CID 79420590
N-[(2-ethylphenyl)methyl]-3-propan-2-ylaniline
CID 63421353

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline?
The IUPAC name of 3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline (CID 63445695) is 3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline.
What is the SMILES notation for 3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline?
The canonical SMILES for 3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline is CCc1ccccc1CNc1ccc(OC(C)C)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline?
The InChIKey is SORWJFZFKIFKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-4-14-7-5-6-8-15(14)12-20-16-9-10-18(17(19)11-16)21-13(2)3/h5-11,13,20H,4,12H2,1-3H3.
What are the key properties of 3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline?
3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline has a molecular weight of 303.83 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 63445695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).