4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]butan-1-amine

C14H21BrN2 — CID 117478707

IUPAC4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]butan-1-amine
SMILESCN1CC(c2ccc(CCCCN)cc2Br)C1
InChIInChI=1S/C14H21BrN2/c1-17-9-12(10-17)13-6-5-11(8-14(13)15)4-2-3-7-16/h5-6,8,12H,2-4,7,9-10,16H2,1H3
InChIKeySJQLHSPECZLMKK-UHFFFAOYSA-N
MW297.24 g/mol
LogP2.76
Rot. Bonds5

About 4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]butan-1-amine

4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]butan-1-amine (PubChem CID 117478707) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]butan-1-amine
PubChem CID117478707
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]butan-1-amine
SMILESCN1CC(c2ccc(CCCCN)cc2Br)C1
InChIInChI=1S/C14H21BrN2/c1-17-9-12(10-17)13-6-5-11(8-14(13)15)4-2-3-7-16/h5-6,8,12H,2-4,7,9-10,16H2,1H3
InChIKeySJQLHSPECZLMKK-UHFFFAOYSA-N
XLogP2.76
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 52.76
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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Related Compounds

O-[2-[3-bromo-4-(1-methylpyrrolidin-3-yl)phenyl]ethyl]hydroxylamine
CID 117482086
5-(3-bromo-4-ethoxyphenyl)pentan-1-amine
CID 104662909
3-(3-bromo-4-methylphenyl)propan-1-amine
CID 82054491
5-(4-aminobutyl)-2-bromoaniline
CID 117115644
5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline
CID 117115684
3-[4-(1-methylpyrrolidin-3-yl)phenyl]propan-1-amine
CID 84786356
[4-(1-methylazetidin-3-yl)phenyl]methanamine
CID 83827683
4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]piperidine
CID 117494042
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
3-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]propan-1-amine
CID 115005357
3-[3-(1-methylpiperidin-4-yl)phenyl]propan-1-amine
CID 117337018
5-[3-bromo-4-(2-methoxyethoxy)phenyl]pentan-1-amine
CID 113438566

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]butan-1-amine?
The IUPAC name of 4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]butan-1-amine (CID 117478707) is 4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]butan-1-amine.
What is the SMILES notation for 4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]butan-1-amine?
The canonical SMILES for 4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]butan-1-amine is CN1CC(c2ccc(CCCCN)cc2Br)C1.
What is the InChIKey of 4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]butan-1-amine?
The InChIKey is SJQLHSPECZLMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-17-9-12(10-17)13-6-5-11(8-14(13)15)4-2-3-7-16/h5-6,8,12H,2-4,7,9-10,16H2,1H3.
What are the key properties of 4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]butan-1-amine?
4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]butan-1-amine has a molecular weight of 297.24 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]butan-1-amine is sourced from PubChem (CID 117478707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).