4-(bromomethyl)-3-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline

C16H25BrClN — CID 114064460

IUPAC4-(bromomethyl)-3-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline
SMILESCCC(CC)N(CC(C)C)c1ccc(CBr)c(Cl)c1
InChIInChI=1S/C16H25BrClN/c1-5-14(6-2)19(11-12(3)4)15-8-7-13(10-17)16(18)9-15/h7-9,12,14H,5-6,10-11H2,1-4H3
InChIKeyVWMCKQMNNUIZFH-UHFFFAOYSA-N
MW346.74 g/mol
LogP5.89
Rot. Bonds7

About 4-(bromomethyl)-3-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline

4-(bromomethyl)-3-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline (PubChem CID 114064460) has the molecular formula C16H25BrClN and a molecular weight of 346.74 g/mol. Its IUPAC name is 4-(bromomethyl)-3-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline.

Molecular Properties

Compound Name4-(bromomethyl)-3-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline
PubChem CID114064460
Molecular FormulaC16H25BrClN
Molecular Weight346.74 g/mol
Exact Mass345.09
IUPAC Name4-(bromomethyl)-3-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline
SMILESCCC(CC)N(CC(C)C)c1ccc(CBr)c(Cl)c1
InChIInChI=1S/C16H25BrClN/c1-5-14(6-2)19(11-12(3)4)15-8-7-13(10-17)16(18)9-15/h7-9,12,14H,5-6,10-11H2,1-4H3
InChIKeyVWMCKQMNNUIZFH-UHFFFAOYSA-N
XLogP5.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.74
LogP ≤ 55.89
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 4-(bromomethyl)-3-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline?
The IUPAC name of 4-(bromomethyl)-3-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline (CID 114064460) is 4-(bromomethyl)-3-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline.
What is the SMILES notation for 4-(bromomethyl)-3-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline?
The canonical SMILES for 4-(bromomethyl)-3-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline is CCC(CC)N(CC(C)C)c1ccc(CBr)c(Cl)c1.
What is the InChIKey of 4-(bromomethyl)-3-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline?
The InChIKey is VWMCKQMNNUIZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrClN/c1-5-14(6-2)19(11-12(3)4)15-8-7-13(10-17)16(18)9-15/h7-9,12,14H,5-6,10-11H2,1-4H3.
What are the key properties of 4-(bromomethyl)-3-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline?
4-(bromomethyl)-3-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline has a molecular weight of 346.74 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-3-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline is sourced from PubChem (CID 114064460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).