2-(bromomethyl)-4-chloro-N-cyclopropyl-N-(cyclopropylmethyl)aniline

C14H17BrClN — CID 107084049

IUPAC2-(bromomethyl)-4-chloro-N-cyclopropyl-N-(cyclopropylmethyl)aniline
SMILESClc1ccc(N(CC2CC2)C2CC2)c(CBr)c1
InChIInChI=1S/C14H17BrClN/c15-8-11-7-12(16)3-6-14(11)17(13-4-5-13)9-10-1-2-10/h3,6-7,10,13H,1-2,4-5,8-9H2
InChIKeyDWXQYFAIWCJNBM-UHFFFAOYSA-N
MW314.65 g/mol
LogP4.61
Rot. Bonds5

About 2-(bromomethyl)-4-chloro-N-cyclopropyl-N-(cyclopropylmethyl)aniline

2-(bromomethyl)-4-chloro-N-cyclopropyl-N-(cyclopropylmethyl)aniline (PubChem CID 107084049) has the molecular formula C14H17BrClN and a molecular weight of 314.65 g/mol. Its IUPAC name is 2-(bromomethyl)-4-chloro-N-cyclopropyl-N-(cyclopropylmethyl)aniline.

Molecular Properties

Compound Name2-(bromomethyl)-4-chloro-N-cyclopropyl-N-(cyclopropylmethyl)aniline
PubChem CID107084049
Molecular FormulaC14H17BrClN
Molecular Weight314.65 g/mol
Exact Mass313.02
IUPAC Name2-(bromomethyl)-4-chloro-N-cyclopropyl-N-(cyclopropylmethyl)aniline
SMILESClc1ccc(N(CC2CC2)C2CC2)c(CBr)c1
InChIInChI=1S/C14H17BrClN/c15-8-11-7-12(16)3-6-14(11)17(13-4-5-13)9-10-1-2-10/h3,6-7,10,13H,1-2,4-5,8-9H2
InChIKeyDWXQYFAIWCJNBM-UHFFFAOYSA-N
XLogP4.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.65
LogP ≤ 54.61
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-cyclopropyl-N-(cyclopropylmethyl)aniline?
The IUPAC name of 2-(bromomethyl)-4-chloro-N-cyclopropyl-N-(cyclopropylmethyl)aniline (CID 107084049) is 2-(bromomethyl)-4-chloro-N-cyclopropyl-N-(cyclopropylmethyl)aniline.
What is the SMILES notation for 2-(bromomethyl)-4-chloro-N-cyclopropyl-N-(cyclopropylmethyl)aniline?
The canonical SMILES for 2-(bromomethyl)-4-chloro-N-cyclopropyl-N-(cyclopropylmethyl)aniline is Clc1ccc(N(CC2CC2)C2CC2)c(CBr)c1.
What is the InChIKey of 2-(bromomethyl)-4-chloro-N-cyclopropyl-N-(cyclopropylmethyl)aniline?
The InChIKey is DWXQYFAIWCJNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN/c15-8-11-7-12(16)3-6-14(11)17(13-4-5-13)9-10-1-2-10/h3,6-7,10,13H,1-2,4-5,8-9H2.
What are the key properties of 2-(bromomethyl)-4-chloro-N-cyclopropyl-N-(cyclopropylmethyl)aniline?
2-(bromomethyl)-4-chloro-N-cyclopropyl-N-(cyclopropylmethyl)aniline has a molecular weight of 314.65 g/mol, XLogP of 4.61, 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-cyclopropyl-N-(cyclopropylmethyl)aniline is sourced from PubChem (CID 107084049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).