N-[(2-butoxyphenyl)methyl]-5-chloro-2-methylaniline

C18H22ClNO — CID 39432260

IUPACN-[(2-butoxyphenyl)methyl]-5-chloro-2-methylaniline
SMILESCCCCOc1ccccc1CNc1cc(Cl)ccc1C
InChIInChI=1S/C18H22ClNO/c1-3-4-11-21-18-8-6-5-7-15(18)13-20-17-12-16(19)10-9-14(17)2/h5-10,12,20H,3-4,11,13H2,1-2H3
InChIKeyLOOIZUMMQTUGLJ-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.44
Rot. Bonds7

About N-[(2-butoxyphenyl)methyl]-5-chloro-2-methylaniline

N-[(2-butoxyphenyl)methyl]-5-chloro-2-methylaniline (PubChem CID 39432260) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-[(2-butoxyphenyl)methyl]-5-chloro-2-methylaniline.

Molecular Properties

Compound NameN-[(2-butoxyphenyl)methyl]-5-chloro-2-methylaniline
PubChem CID39432260
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-[(2-butoxyphenyl)methyl]-5-chloro-2-methylaniline
SMILESCCCCOc1ccccc1CNc1cc(Cl)ccc1C
InChIInChI=1S/C18H22ClNO/c1-3-4-11-21-18-8-6-5-7-15(18)13-20-17-12-16(19)10-9-14(17)2/h5-10,12,20H,3-4,11,13H2,1-2H3
InChIKeyLOOIZUMMQTUGLJ-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

5-chloro-2-methyl-N-[(2-propoxyphenyl)methyl]aniline
CID 39394866
5-chloro-N-[(2-ethoxyphenyl)methyl]-2-methylaniline
CID 894349
5-chloro-2-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]aniline
CID 39432274
5-chloro-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118257
5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54798398
N-[[2-(2-ethoxyethoxy)phenyl]methyl]-2,5-dimethylaniline
CID 54797123
2-butoxy-N-[[2-(2-methoxyethoxy)phenyl]methyl]aniline
CID 54801593
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118021
N-[(2-hexoxyphenyl)methyl]-2,3-dimethylaniline
CID 54797773
N-(4-butoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine
CID 54808319
5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126123859
N-[2-(2-butan-2-ylphenoxy)ethyl]-5-chloro-2-methylaniline
CID 54798469

Frequently Asked Questions

What is the IUPAC name of N-[(2-butoxyphenyl)methyl]-5-chloro-2-methylaniline?
The IUPAC name of N-[(2-butoxyphenyl)methyl]-5-chloro-2-methylaniline (CID 39432260) is N-[(2-butoxyphenyl)methyl]-5-chloro-2-methylaniline.
What is the SMILES notation for N-[(2-butoxyphenyl)methyl]-5-chloro-2-methylaniline?
The canonical SMILES for N-[(2-butoxyphenyl)methyl]-5-chloro-2-methylaniline is CCCCOc1ccccc1CNc1cc(Cl)ccc1C.
What is the InChIKey of N-[(2-butoxyphenyl)methyl]-5-chloro-2-methylaniline?
The InChIKey is LOOIZUMMQTUGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-3-4-11-21-18-8-6-5-7-15(18)13-20-17-12-16(19)10-9-14(17)2/h5-10,12,20H,3-4,11,13H2,1-2H3.
What are the key properties of N-[(2-butoxyphenyl)methyl]-5-chloro-2-methylaniline?
N-[(2-butoxyphenyl)methyl]-5-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-[(2-butoxyphenyl)methyl]-5-chloro-2-methylaniline is sourced from PubChem (CID 39432260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).