4-(bromomethyl)-N,2-dimethyl-N-pentylaniline

C14H22BrN — CID 107080122

IUPAC4-(bromomethyl)-N,2-dimethyl-N-pentylaniline
SMILESCCCCCN(C)c1ccc(CBr)cc1C
InChIInChI=1S/C14H22BrN/c1-4-5-6-9-16(3)14-8-7-13(11-15)10-12(14)2/h7-8,10H,4-6,9,11H2,1-3H3
InChIKeyLHDZKUUXQYCWGU-UHFFFAOYSA-N
MW284.24 g/mol
LogP4.52
Rot. Bonds6

About 4-(bromomethyl)-N,2-dimethyl-N-pentylaniline

4-(bromomethyl)-N,2-dimethyl-N-pentylaniline (PubChem CID 107080122) has the molecular formula C14H22BrN and a molecular weight of 284.24 g/mol. Its IUPAC name is 4-(bromomethyl)-N,2-dimethyl-N-pentylaniline.

Molecular Properties

Compound Name4-(bromomethyl)-N,2-dimethyl-N-pentylaniline
PubChem CID107080122
Molecular FormulaC14H22BrN
Molecular Weight284.24 g/mol
Exact Mass283.09
IUPAC Name4-(bromomethyl)-N,2-dimethyl-N-pentylaniline
SMILESCCCCCN(C)c1ccc(CBr)cc1C
InChIInChI=1S/C14H22BrN/c1-4-5-6-9-16(3)14-8-7-13(11-15)10-12(14)2/h7-8,10H,4-6,9,11H2,1-3H3
InChIKeyLHDZKUUXQYCWGU-UHFFFAOYSA-N
XLogP4.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 54.52
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N,2-dimethyl-N-pentylaniline?
The IUPAC name of 4-(bromomethyl)-N,2-dimethyl-N-pentylaniline (CID 107080122) is 4-(bromomethyl)-N,2-dimethyl-N-pentylaniline.
What is the SMILES notation for 4-(bromomethyl)-N,2-dimethyl-N-pentylaniline?
The canonical SMILES for 4-(bromomethyl)-N,2-dimethyl-N-pentylaniline is CCCCCN(C)c1ccc(CBr)cc1C.
What is the InChIKey of 4-(bromomethyl)-N,2-dimethyl-N-pentylaniline?
The InChIKey is LHDZKUUXQYCWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN/c1-4-5-6-9-16(3)14-8-7-13(11-15)10-12(14)2/h7-8,10H,4-6,9,11H2,1-3H3.
What are the key properties of 4-(bromomethyl)-N,2-dimethyl-N-pentylaniline?
4-(bromomethyl)-N,2-dimethyl-N-pentylaniline has a molecular weight of 284.24 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N,2-dimethyl-N-pentylaniline is sourced from PubChem (CID 107080122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).