3-[(4-bromophenyl)methyl]cyclohept-2-en-1-amine

C14H18BrN — CID 107383273

IUPAC3-[(4-bromophenyl)methyl]cyclohept-2-en-1-amine
SMILESNC1C=C(Cc2ccc(Br)cc2)CCCC1
InChIInChI=1S/C14H18BrN/c15-13-7-5-11(6-8-13)9-12-3-1-2-4-14(16)10-12/h5-8,10,14H,1-4,9,16H2
InChIKeyUCDFBRCTEBULTC-UHFFFAOYSA-N
MW280.21 g/mol
LogP3.82
Rot. Bonds2

About 3-[(4-bromophenyl)methyl]cyclohept-2-en-1-amine

3-[(4-bromophenyl)methyl]cyclohept-2-en-1-amine (PubChem CID 107383273) has the molecular formula C14H18BrN and a molecular weight of 280.21 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]cyclohept-2-en-1-amine.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]cyclohept-2-en-1-amine
PubChem CID107383273
Molecular FormulaC14H18BrN
Molecular Weight280.21 g/mol
Exact Mass279.06
IUPAC Name3-[(4-bromophenyl)methyl]cyclohept-2-en-1-amine
SMILESNC1C=C(Cc2ccc(Br)cc2)CCCC1
InChIInChI=1S/C14H18BrN/c15-13-7-5-11(6-8-13)9-12-3-1-2-4-14(16)10-12/h5-8,10,14H,1-4,9,16H2
InChIKeyUCDFBRCTEBULTC-UHFFFAOYSA-N
XLogP3.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]cyclohept-2-en-1-amine?
The IUPAC name of 3-[(4-bromophenyl)methyl]cyclohept-2-en-1-amine (CID 107383273) is 3-[(4-bromophenyl)methyl]cyclohept-2-en-1-amine.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]cyclohept-2-en-1-amine?
The canonical SMILES for 3-[(4-bromophenyl)methyl]cyclohept-2-en-1-amine is NC1C=C(Cc2ccc(Br)cc2)CCCC1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]cyclohept-2-en-1-amine?
The InChIKey is UCDFBRCTEBULTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN/c15-13-7-5-11(6-8-13)9-12-3-1-2-4-14(16)10-12/h5-8,10,14H,1-4,9,16H2.
What are the key properties of 3-[(4-bromophenyl)methyl]cyclohept-2-en-1-amine?
3-[(4-bromophenyl)methyl]cyclohept-2-en-1-amine has a molecular weight of 280.21 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]cyclohept-2-en-1-amine is sourced from PubChem (CID 107383273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).