3-(2-bromophenyl)-N-(3-propoxypropyl)cyclobutan-1-amine

C16H24BrNO — CID 82940585

IUPAC3-(2-bromophenyl)-N-(3-propoxypropyl)cyclobutan-1-amine
SMILESCCCOCCCNC1CC(c2ccccc2Br)C1
InChIInChI=1S/C16H24BrNO/c1-2-9-19-10-5-8-18-14-11-13(12-14)15-6-3-4-7-16(15)17/h3-4,6-7,13-14,18H,2,5,8-12H2,1H3
InChIKeyRHAIWZUVNHVRNO-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.10
Rot. Bonds8

About 3-(2-bromophenyl)-N-(3-propoxypropyl)cyclobutan-1-amine

3-(2-bromophenyl)-N-(3-propoxypropyl)cyclobutan-1-amine (PubChem CID 82940585) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 3-(2-bromophenyl)-N-(3-propoxypropyl)cyclobutan-1-amine.

Molecular Properties

Compound Name3-(2-bromophenyl)-N-(3-propoxypropyl)cyclobutan-1-amine
PubChem CID82940585
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name3-(2-bromophenyl)-N-(3-propoxypropyl)cyclobutan-1-amine
SMILESCCCOCCCNC1CC(c2ccccc2Br)C1
InChIInChI=1S/C16H24BrNO/c1-2-9-19-10-5-8-18-14-11-13(12-14)15-6-3-4-7-16(15)17/h3-4,6-7,13-14,18H,2,5,8-12H2,1H3
InChIKeyRHAIWZUVNHVRNO-UHFFFAOYSA-N
XLogP4.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-N-(3-propoxypropyl)cyclobutan-1-amine?
The IUPAC name of 3-(2-bromophenyl)-N-(3-propoxypropyl)cyclobutan-1-amine (CID 82940585) is 3-(2-bromophenyl)-N-(3-propoxypropyl)cyclobutan-1-amine.
What is the SMILES notation for 3-(2-bromophenyl)-N-(3-propoxypropyl)cyclobutan-1-amine?
The canonical SMILES for 3-(2-bromophenyl)-N-(3-propoxypropyl)cyclobutan-1-amine is CCCOCCCNC1CC(c2ccccc2Br)C1.
What is the InChIKey of 3-(2-bromophenyl)-N-(3-propoxypropyl)cyclobutan-1-amine?
The InChIKey is RHAIWZUVNHVRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-2-9-19-10-5-8-18-14-11-13(12-14)15-6-3-4-7-16(15)17/h3-4,6-7,13-14,18H,2,5,8-12H2,1H3.
What are the key properties of 3-(2-bromophenyl)-N-(3-propoxypropyl)cyclobutan-1-amine?
3-(2-bromophenyl)-N-(3-propoxypropyl)cyclobutan-1-amine has a molecular weight of 326.28 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-N-(3-propoxypropyl)cyclobutan-1-amine is sourced from PubChem (CID 82940585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).