3-[4-(2-bromocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine

C21H26BrN — CID 70243904

IUPAC3-[4-(2-bromocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
SMILESCN(CCCc1ccc(C2CC2Br)cc1)CCc1ccccc1
InChIInChI=1S/C21H26BrN/c1-23(15-13-17-6-3-2-4-7-17)14-5-8-18-9-11-19(12-10-18)20-16-21(20)22/h2-4,6-7,9-12,20-21H,5,8,13-16H2,1H3
InChIKeyLUAWAIURDFLCKC-UHFFFAOYSA-N
MW372.35 g/mol
LogP5.04
Rot. Bonds8

About 3-[4-(2-bromocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine

3-[4-(2-bromocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine (PubChem CID 70243904) has the molecular formula C21H26BrN and a molecular weight of 372.35 g/mol. Its IUPAC name is 3-[4-(2-bromocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine.

Molecular Properties

Compound Name3-[4-(2-bromocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
PubChem CID70243904
Molecular FormulaC21H26BrN
Molecular Weight372.35 g/mol
Exact Mass371.12
IUPAC Name3-[4-(2-bromocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
SMILESCN(CCCc1ccc(C2CC2Br)cc1)CCc1ccccc1
InChIInChI=1S/C21H26BrN/c1-23(15-13-17-6-3-2-4-7-17)14-5-8-18-9-11-19(12-10-18)20-16-21(20)22/h2-4,6-7,9-12,20-21H,5,8,13-16H2,1H3
InChIKeyLUAWAIURDFLCKC-UHFFFAOYSA-N
XLogP5.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.35
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2,3-dibromocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70238596
3-[4-(2-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70243797
3-[4-(2,6-dibromocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70242715
3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70243832
3-[4-(2-fluorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine
CID 70241891
N-benzyl-3-[4-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine
CID 70241098
acetonitrile;N-benzyl-3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylpropan-1-amine
CID 70243158
N-benzyl-3-[4-(2-bromocyclobutyl)phenyl]-N-propylpropan-1-amine
CID 70241140
N-(cyclopropylmethyl)-N-methyl-3-phenylpropan-1-amine
CID 54365066
N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylpropan-1-amine
CID 77093539
3-[4-(2,3-difluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70242607
acetonitrile;N-benzyl-3-[4-(2-fluorocyclohexyl)phenyl]-N-methylpropan-1-amine
CID 70243217

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine?
The IUPAC name of 3-[4-(2-bromocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine (CID 70243904) is 3-[4-(2-bromocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine.
What is the SMILES notation for 3-[4-(2-bromocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine?
The canonical SMILES for 3-[4-(2-bromocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine is CN(CCCc1ccc(C2CC2Br)cc1)CCc1ccccc1.
What is the InChIKey of 3-[4-(2-bromocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine?
The InChIKey is LUAWAIURDFLCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN/c1-23(15-13-17-6-3-2-4-7-17)14-5-8-18-9-11-19(12-10-18)20-16-21(20)22/h2-4,6-7,9-12,20-21H,5,8,13-16H2,1H3.
What are the key properties of 3-[4-(2-bromocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine?
3-[4-(2-bromocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine has a molecular weight of 372.35 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine is sourced from PubChem (CID 70243904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).