N-benzyl-N-(3-bromo-2,2-dimethylpropyl)cyclopropanamine

C15H22BrN — CID 131010599

IUPACN-benzyl-N-(3-bromo-2,2-dimethylpropyl)cyclopropanamine
SMILESCC(C)(CBr)CN(Cc1ccccc1)C1CC1
InChIInChI=1S/C15H22BrN/c1-15(2,11-16)12-17(14-8-9-14)10-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3
InChIKeyBJWYGUNXARXDNH-UHFFFAOYSA-N
MW296.25 g/mol
LogP4.07
Rot. Bonds6

About N-benzyl-N-(3-bromo-2,2-dimethylpropyl)cyclopropanamine

N-benzyl-N-(3-bromo-2,2-dimethylpropyl)cyclopropanamine (PubChem CID 131010599) has the molecular formula C15H22BrN and a molecular weight of 296.25 g/mol. Its IUPAC name is N-benzyl-N-(3-bromo-2,2-dimethylpropyl)cyclopropanamine.

Molecular Properties

Compound NameN-benzyl-N-(3-bromo-2,2-dimethylpropyl)cyclopropanamine
PubChem CID131010599
Molecular FormulaC15H22BrN
Molecular Weight296.25 g/mol
Exact Mass295.09
IUPAC NameN-benzyl-N-(3-bromo-2,2-dimethylpropyl)cyclopropanamine
SMILESCC(C)(CBr)CN(Cc1ccccc1)C1CC1
InChIInChI=1S/C15H22BrN/c1-15(2,11-16)12-17(14-8-9-14)10-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3
InChIKeyBJWYGUNXARXDNH-UHFFFAOYSA-N
XLogP4.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 54.07
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 N-benzyl-N-(3-bromo-2,2-dimethylpropyl)cyclopropanamine?
The IUPAC name of N-benzyl-N-(3-bromo-2,2-dimethylpropyl)cyclopropanamine (CID 131010599) is N-benzyl-N-(3-bromo-2,2-dimethylpropyl)cyclopropanamine.
What is the SMILES notation for N-benzyl-N-(3-bromo-2,2-dimethylpropyl)cyclopropanamine?
The canonical SMILES for N-benzyl-N-(3-bromo-2,2-dimethylpropyl)cyclopropanamine is CC(C)(CBr)CN(Cc1ccccc1)C1CC1.
What is the InChIKey of N-benzyl-N-(3-bromo-2,2-dimethylpropyl)cyclopropanamine?
The InChIKey is BJWYGUNXARXDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN/c1-15(2,11-16)12-17(14-8-9-14)10-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3.
What are the key properties of N-benzyl-N-(3-bromo-2,2-dimethylpropyl)cyclopropanamine?
N-benzyl-N-(3-bromo-2,2-dimethylpropyl)cyclopropanamine has a molecular weight of 296.25 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(3-bromo-2,2-dimethylpropyl)cyclopropanamine is sourced from PubChem (CID 131010599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).