N-[(4-butan-2-yloxyphenyl)methyl]-3-chloro-4-methylaniline

C18H22ClNO — CID 54797958

IUPACN-[(4-butan-2-yloxyphenyl)methyl]-3-chloro-4-methylaniline
SMILESCCC(C)Oc1ccc(CNc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C18H22ClNO/c1-4-14(3)21-17-9-6-15(7-10-17)12-20-16-8-5-13(2)18(19)11-16/h5-11,14,20H,4,12H2,1-3H3
InChIKeyJGSZCKROGRREDF-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.44
Rot. Bonds6

About N-[(4-butan-2-yloxyphenyl)methyl]-3-chloro-4-methylaniline

N-[(4-butan-2-yloxyphenyl)methyl]-3-chloro-4-methylaniline (PubChem CID 54797958) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-[(4-butan-2-yloxyphenyl)methyl]-3-chloro-4-methylaniline.

Molecular Properties

Compound NameN-[(4-butan-2-yloxyphenyl)methyl]-3-chloro-4-methylaniline
PubChem CID54797958
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-[(4-butan-2-yloxyphenyl)methyl]-3-chloro-4-methylaniline
SMILESCCC(C)Oc1ccc(CNc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C18H22ClNO/c1-4-14(3)21-17-9-6-15(7-10-17)12-20-16-8-5-13(2)18(19)11-16/h5-11,14,20H,4,12H2,1-3H3
InChIKeyJGSZCKROGRREDF-UHFFFAOYSA-N
XLogP5.44
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 ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-butan-2-yloxyphenyl)methyl]-4-chloroaniline
CID 54796354
N-(4-butan-2-yloxyphenyl)-2-(3-chloro-4-methylanilino)acetamide
CID 54815837
3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline
CID 54802725
N-benzyl-3-chloro-4-methylaniline
CID 18778604
3-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 126117644
N-(3-butan-2-yloxyphenyl)-2-(3-chloro-4-methylanilino)acetamide
CID 54815838
N-[(4-butan-2-yloxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 46736287
N'-(3-chloro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 54810118
1-[4-[(2R)-butan-2-yl]oxyphenyl]-N-methylmethanamine
CID 92983616
4-[(3-butan-2-yloxyanilino)methyl]-2-chlorophenol
CID 62325034
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline
CID 29045125
3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 107572877

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-yloxyphenyl)methyl]-3-chloro-4-methylaniline?
The IUPAC name of N-[(4-butan-2-yloxyphenyl)methyl]-3-chloro-4-methylaniline (CID 54797958) is N-[(4-butan-2-yloxyphenyl)methyl]-3-chloro-4-methylaniline.
What is the SMILES notation for N-[(4-butan-2-yloxyphenyl)methyl]-3-chloro-4-methylaniline?
The canonical SMILES for N-[(4-butan-2-yloxyphenyl)methyl]-3-chloro-4-methylaniline is CCC(C)Oc1ccc(CNc2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of N-[(4-butan-2-yloxyphenyl)methyl]-3-chloro-4-methylaniline?
The InChIKey is JGSZCKROGRREDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-4-14(3)21-17-9-6-15(7-10-17)12-20-16-8-5-13(2)18(19)11-16/h5-11,14,20H,4,12H2,1-3H3.
What are the key properties of N-[(4-butan-2-yloxyphenyl)methyl]-3-chloro-4-methylaniline?
N-[(4-butan-2-yloxyphenyl)methyl]-3-chloro-4-methylaniline has a molecular weight of 303.83 g/mol, XLogP of 5.44, 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]-3-chloro-4-methylaniline is sourced from PubChem (CID 54797958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).