2-benzyl-N-butyl-5-(chloromethyl)-3-methylaniline

C19H24ClN — CID 139574295

IUPAC2-benzyl-N-butyl-5-(chloromethyl)-3-methylaniline
SMILESCCCCNc1cc(CCl)cc(C)c1Cc1ccccc1
InChIInChI=1S/C19H24ClN/c1-3-4-10-21-19-13-17(14-20)11-15(2)18(19)12-16-8-6-5-7-9-16/h5-9,11,13,21H,3-4,10,12,14H2,1-2H3
InChIKeyINHJYPRSIJGHCI-UHFFFAOYSA-N
MW301.86 g/mol
LogP5.54
Rot. Bonds7

About 2-benzyl-N-butyl-5-(chloromethyl)-3-methylaniline

2-benzyl-N-butyl-5-(chloromethyl)-3-methylaniline (PubChem CID 139574295) has the molecular formula C19H24ClN and a molecular weight of 301.86 g/mol. Its IUPAC name is 2-benzyl-N-butyl-5-(chloromethyl)-3-methylaniline.

Molecular Properties

Compound Name2-benzyl-N-butyl-5-(chloromethyl)-3-methylaniline
PubChem CID139574295
Molecular FormulaC19H24ClN
Molecular Weight301.86 g/mol
Exact Mass301.16
IUPAC Name2-benzyl-N-butyl-5-(chloromethyl)-3-methylaniline
SMILESCCCCNc1cc(CCl)cc(C)c1Cc1ccccc1
InChIInChI=1S/C19H24ClN/c1-3-4-10-21-19-13-17(14-20)11-15(2)18(19)12-16-8-6-5-7-9-16/h5-9,11,13,21H,3-4,10,12,14H2,1-2H3
InChIKeyINHJYPRSIJGHCI-UHFFFAOYSA-N
XLogP5.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.86
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-butyl-5-(chloromethyl)-3-methylaniline?
The IUPAC name of 2-benzyl-N-butyl-5-(chloromethyl)-3-methylaniline (CID 139574295) is 2-benzyl-N-butyl-5-(chloromethyl)-3-methylaniline.
What is the SMILES notation for 2-benzyl-N-butyl-5-(chloromethyl)-3-methylaniline?
The canonical SMILES for 2-benzyl-N-butyl-5-(chloromethyl)-3-methylaniline is CCCCNc1cc(CCl)cc(C)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-butyl-5-(chloromethyl)-3-methylaniline?
The InChIKey is INHJYPRSIJGHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN/c1-3-4-10-21-19-13-17(14-20)11-15(2)18(19)12-16-8-6-5-7-9-16/h5-9,11,13,21H,3-4,10,12,14H2,1-2H3.
What are the key properties of 2-benzyl-N-butyl-5-(chloromethyl)-3-methylaniline?
2-benzyl-N-butyl-5-(chloromethyl)-3-methylaniline has a molecular weight of 301.86 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-butyl-5-(chloromethyl)-3-methylaniline is sourced from PubChem (CID 139574295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).