N-[(3-bromophenyl)methyl]hexan-1-amine;hydrochloride

C13H21BrClN — CID 11958384

IUPACN-[(3-bromophenyl)methyl]hexan-1-amine;hydrochloride
SMILESCCCCCCNCc1cccc(Br)c1.Cl
InChIInChI=1S/C13H20BrN.ClH/c1-2-3-4-5-9-15-11-12-7-6-8-13(14)10-12;/h6-8,10,15H,2-5,9,11H2,1H3;1H
InChIKeyBXWLCCYRMYWIMC-UHFFFAOYSA-N
MW306.67 g/mol
LogP4.54
Rot. Bonds7

About N-[(3-bromophenyl)methyl]hexan-1-amine;hydrochloride

N-[(3-bromophenyl)methyl]hexan-1-amine;hydrochloride (PubChem CID 11958384) has the molecular formula C13H21BrClN and a molecular weight of 306.67 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]hexan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]hexan-1-amine;hydrochloride
PubChem CID11958384
Molecular FormulaC13H21BrClN
Molecular Weight306.67 g/mol
Exact Mass305.05
IUPAC NameN-[(3-bromophenyl)methyl]hexan-1-amine;hydrochloride
SMILESCCCCCCNCc1cccc(Br)c1.Cl
InChIInChI=1S/C13H20BrN.ClH/c1-2-3-4-5-9-15-11-12-7-6-8-13(14)10-12;/h6-8,10,15H,2-5,9,11H2,1H3;1H
InChIKeyBXWLCCYRMYWIMC-UHFFFAOYSA-N
XLogP4.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.67
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-[(3-bromophenyl)methyl]hexan-1-amine;hydrochloride?
The IUPAC name of N-[(3-bromophenyl)methyl]hexan-1-amine;hydrochloride (CID 11958384) is N-[(3-bromophenyl)methyl]hexan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-bromophenyl)methyl]hexan-1-amine;hydrochloride?
The canonical SMILES for N-[(3-bromophenyl)methyl]hexan-1-amine;hydrochloride is CCCCCCNCc1cccc(Br)c1.Cl.
What is the InChIKey of N-[(3-bromophenyl)methyl]hexan-1-amine;hydrochloride?
The InChIKey is BXWLCCYRMYWIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN.ClH/c1-2-3-4-5-9-15-11-12-7-6-8-13(14)10-12;/h6-8,10,15H,2-5,9,11H2,1H3;1H.
What are the key properties of N-[(3-bromophenyl)methyl]hexan-1-amine;hydrochloride?
N-[(3-bromophenyl)methyl]hexan-1-amine;hydrochloride has a molecular weight of 306.67 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]hexan-1-amine;hydrochloride is sourced from PubChem (CID 11958384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).