3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline

C17H20ClNO — CID 54802725

IUPAC3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline
SMILESCCC(C)Oc1cccc(NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H20ClNO/c1-3-13(2)20-17-6-4-5-16(11-17)19-12-14-7-9-15(18)10-8-14/h4-11,13,19H,3,12H2,1-2H3
InChIKeyOJRSMDZNLOTBHH-UHFFFAOYSA-N
MW289.81 g/mol
LogP5.13
Rot. Bonds6

About 3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline

3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline (PubChem CID 54802725) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline
PubChem CID54802725
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline
SMILESCCC(C)Oc1cccc(NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H20ClNO/c1-3-13(2)20-17-6-4-5-16(11-17)19-12-14-7-9-15(18)10-8-14/h4-11,13,19H,3,12H2,1-2H3
InChIKeyOJRSMDZNLOTBHH-UHFFFAOYSA-N
XLogP5.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.81
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline
CID 63478157
4-[(3-butan-2-yloxyanilino)methyl]-2-chlorophenol
CID 62325034
3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline
CID 114842274
N-[(4-butan-2-yloxyphenyl)methyl]-4-chloroaniline
CID 54796354
N-[(2-bromo-5-chlorophenyl)methyl]-3-butan-2-yloxyaniline
CID 66160759
N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline
CID 54800055
2-[(3-butan-2-yloxyanilino)methyl]-6-chlorophenol
CID 115951671
N-[(4-butan-2-yloxyphenyl)methyl]-3-chloro-4-methylaniline
CID 54797958
2-(3-butan-2-yloxyanilino)ethanol
CID 62328235
N-[(4-bromo-2-fluorophenyl)methyl]-3-butan-2-yloxyaniline
CID 63477988
2-(3-butan-2-yloxyanilino)acetic acid
CID 62328764
3-(3-butan-2-yloxyanilino)-2,2-dimethylpropanoic acid
CID 79624884

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline?
The IUPAC name of 3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline (CID 54802725) is 3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline.
What is the SMILES notation for 3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline?
The canonical SMILES for 3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline is CCC(C)Oc1cccc(NCc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline?
The InChIKey is OJRSMDZNLOTBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-3-13(2)20-17-6-4-5-16(11-17)19-12-14-7-9-15(18)10-8-14/h4-11,13,19H,3,12H2,1-2H3.
What are the key properties of 3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline?
3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline has a molecular weight of 289.81 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline is sourced from PubChem (CID 54802725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).