N-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline

C18H22ClNO — CID 39432297

IUPACN-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline
SMILESCCCCOc1cccc(CNc2cccc(Cl)c2C)c1
InChIInChI=1S/C18H22ClNO/c1-3-4-11-21-16-8-5-7-15(12-16)13-20-18-10-6-9-17(19)14(18)2/h5-10,12,20H,3-4,11,13H2,1-2H3
InChIKeyORXUCECTRJEIDE-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.44
Rot. Bonds7

About N-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline

N-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline (PubChem CID 39432297) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline.

Molecular Properties

Compound NameN-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline
PubChem CID39432297
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline
SMILESCCCCOc1cccc(CNc2cccc(Cl)c2C)c1
InChIInChI=1S/C18H22ClNO/c1-3-4-11-21-16-8-5-7-15(12-16)13-20-18-10-6-9-17(19)14(18)2/h5-10,12,20H,3-4,11,13H2,1-2H3
InChIKeyORXUCECTRJEIDE-UHFFFAOYSA-N
XLogP5.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-butoxyphenyl)methyl]-2-methylaniline
CID 39369088
3-chloro-2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126127986
2-butoxy-N-[(3-butoxyphenyl)methyl]aniline
CID 54801697
3-fluoro-2-methyl-N-[(3-propoxyphenyl)methyl]aniline
CID 63454865
N-[(3-butoxyphenyl)methyl]-2,6-dimethylaniline
CID 39384036
2,6-dichloro-N-[(3-propoxyphenyl)methyl]aniline
CID 65467770
3-chloro-N-[(3-chloro-4-propoxyphenyl)methyl]-2-methylaniline
CID 126144223
N-[(3-butoxyphenyl)methyl]-3-chloroaniline
CID 39394943
N-(3-butoxyphenyl)-2-(3-chloro-2-methylanilino)acetamide
CID 54813009
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692
N-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline
CID 54800030
3-chloro-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118289

Frequently Asked Questions

What is the IUPAC name of N-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline?
The IUPAC name of N-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline (CID 39432297) is N-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline.
What is the SMILES notation for N-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline?
The canonical SMILES for N-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline is CCCCOc1cccc(CNc2cccc(Cl)c2C)c1.
What is the InChIKey of N-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline?
The InChIKey is ORXUCECTRJEIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-3-4-11-21-16-8-5-7-15(12-16)13-20-18-10-6-9-17(19)14(18)2/h5-10,12,20H,3-4,11,13H2,1-2H3.
What are the key properties of N-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline?
N-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline has a molecular weight of 303.83 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline is sourced from PubChem (CID 39432297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).