N-[(2-bromophenyl)methyl]-5-chloropentan-1-amine

C12H17BrClN — CID 107319905

IUPACN-[(2-bromophenyl)methyl]-5-chloropentan-1-amine
SMILESClCCCCCNCc1ccccc1Br
InChIInChI=1S/C12H17BrClN/c13-12-7-3-2-6-11(12)10-15-9-5-1-4-8-14/h2-3,6-7,15H,1,4-5,8-10H2
InChIKeyIJMTVNXWSXLTOI-UHFFFAOYSA-N
MW290.63 g/mol
LogP3.95
Rot. Bonds7

About N-[(2-bromophenyl)methyl]-5-chloropentan-1-amine

N-[(2-bromophenyl)methyl]-5-chloropentan-1-amine (PubChem CID 107319905) has the molecular formula C12H17BrClN and a molecular weight of 290.63 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-5-chloropentan-1-amine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-5-chloropentan-1-amine
PubChem CID107319905
Molecular FormulaC12H17BrClN
Molecular Weight290.63 g/mol
Exact Mass289.02
IUPAC NameN-[(2-bromophenyl)methyl]-5-chloropentan-1-amine
SMILESClCCCCCNCc1ccccc1Br
InChIInChI=1S/C12H17BrClN/c13-12-7-3-2-6-11(12)10-15-9-5-1-4-8-14/h2-3,6-7,15H,1,4-5,8-10H2
InChIKeyIJMTVNXWSXLTOI-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.63
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-5-chloropentan-1-amine?
The IUPAC name of N-[(2-bromophenyl)methyl]-5-chloropentan-1-amine (CID 107319905) is N-[(2-bromophenyl)methyl]-5-chloropentan-1-amine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-5-chloropentan-1-amine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-5-chloropentan-1-amine is ClCCCCCNCc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-5-chloropentan-1-amine?
The InChIKey is IJMTVNXWSXLTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN/c13-12-7-3-2-6-11(12)10-15-9-5-1-4-8-14/h2-3,6-7,15H,1,4-5,8-10H2.
What are the key properties of N-[(2-bromophenyl)methyl]-5-chloropentan-1-amine?
N-[(2-bromophenyl)methyl]-5-chloropentan-1-amine has a molecular weight of 290.63 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-5-chloropentan-1-amine is sourced from PubChem (CID 107319905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).