2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline

C13H19BrClN — CID 107081165

IUPAC2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline
SMILESCC(C)CCN(C)c1ccc(Cl)cc1CBr
InChIInChI=1S/C13H19BrClN/c1-10(2)6-7-16(3)13-5-4-12(15)8-11(13)9-14/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyRXJHOYAXHNVLOI-UHFFFAOYSA-N
MW304.66 g/mol
LogP4.72
Rot. Bonds5

About 2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline

2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline (PubChem CID 107081165) has the molecular formula C13H19BrClN and a molecular weight of 304.66 g/mol. Its IUPAC name is 2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline.

Molecular Properties

Compound Name2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline
PubChem CID107081165
Molecular FormulaC13H19BrClN
Molecular Weight304.66 g/mol
Exact Mass303.04
IUPAC Name2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline
SMILESCC(C)CCN(C)c1ccc(Cl)cc1CBr
InChIInChI=1S/C13H19BrClN/c1-10(2)6-7-16(3)13-5-4-12(15)8-11(13)9-14/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyRXJHOYAXHNVLOI-UHFFFAOYSA-N
XLogP4.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline?
The IUPAC name of 2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline (CID 107081165) is 2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline.
What is the SMILES notation for 2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline?
The canonical SMILES for 2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline is CC(C)CCN(C)c1ccc(Cl)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline?
The InChIKey is RXJHOYAXHNVLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClN/c1-10(2)6-7-16(3)13-5-4-12(15)8-11(13)9-14/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of 2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline?
2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline has a molecular weight of 304.66 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline is sourced from PubChem (CID 107081165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).