N-[(4-butan-2-yloxyphenyl)methyl]-4-chloroaniline

C17H20ClNO — CID 54796354

IUPACN-[(4-butan-2-yloxyphenyl)methyl]-4-chloroaniline
SMILESCCC(C)Oc1ccc(CNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H20ClNO/c1-3-13(2)20-17-10-4-14(5-11-17)12-19-16-8-6-15(18)7-9-16/h4-11,13,19H,3,12H2,1-2H3
InChIKeyPIAAVCUDCOWSOY-UHFFFAOYSA-N
MW289.81 g/mol
LogP5.13
Rot. Bonds6

About N-[(4-butan-2-yloxyphenyl)methyl]-4-chloroaniline

N-[(4-butan-2-yloxyphenyl)methyl]-4-chloroaniline (PubChem CID 54796354) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is N-[(4-butan-2-yloxyphenyl)methyl]-4-chloroaniline.

Molecular Properties

Compound NameN-[(4-butan-2-yloxyphenyl)methyl]-4-chloroaniline
PubChem CID54796354
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC NameN-[(4-butan-2-yloxyphenyl)methyl]-4-chloroaniline
SMILESCCC(C)Oc1ccc(CNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H20ClNO/c1-3-13(2)20-17-10-4-14(5-11-17)12-19-16-8-6-15(18)7-9-16/h4-11,13,19H,3,12H2,1-2H3
InChIKeyPIAAVCUDCOWSOY-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-[(4-chlorophenyl)methyl]aniline
CID 54802725
N-[(4-butan-2-yloxyphenyl)methyl]-3-chloro-4-methylaniline
CID 54797958
1-butan-2-yloxy-4-chlorobenzene
CID 14121698
N-[(4-butan-2-yloxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 46736287
4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline
CID 43230048
1-[4-[(2R)-butan-2-yl]oxyphenyl]-N-methylmethanamine
CID 92983616
4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]aniline
CID 142720853
N-[(4-chlorophenyl)methyl]-4-heptoxyaniline
CID 54799311
4-butan-2-yloxy-N-methylaniline
CID 54803415
1-N-[2-(4-chlorophenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 54796252
N-benzyl-4-propan-2-yloxyaniline
CID 28969524
4-butan-2-yloxy-N-[2-(4-tert-butylphenoxy)propyl]aniline
CID 54802739

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-yloxyphenyl)methyl]-4-chloroaniline?
The IUPAC name of N-[(4-butan-2-yloxyphenyl)methyl]-4-chloroaniline (CID 54796354) is N-[(4-butan-2-yloxyphenyl)methyl]-4-chloroaniline.
What is the SMILES notation for N-[(4-butan-2-yloxyphenyl)methyl]-4-chloroaniline?
The canonical SMILES for N-[(4-butan-2-yloxyphenyl)methyl]-4-chloroaniline is CCC(C)Oc1ccc(CNc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(4-butan-2-yloxyphenyl)methyl]-4-chloroaniline?
The InChIKey is PIAAVCUDCOWSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-3-13(2)20-17-10-4-14(5-11-17)12-19-16-8-6-15(18)7-9-16/h4-11,13,19H,3,12H2,1-2H3.
What are the key properties of N-[(4-butan-2-yloxyphenyl)methyl]-4-chloroaniline?
N-[(4-butan-2-yloxyphenyl)methyl]-4-chloroaniline 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 N-[(4-butan-2-yloxyphenyl)methyl]-4-chloroaniline is sourced from PubChem (CID 54796354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).