N-[(3-bromophenyl)methyl]ethanamine;hydrochloride

C9H13BrClN — CID 17290779

IUPACN-[(3-bromophenyl)methyl]ethanamine;hydrochloride
SMILESCCNCc1cccc(Br)c1.Cl
InChIInChI=1S/C9H12BrN.ClH/c1-2-11-7-8-4-3-5-9(10)6-8;/h3-6,11H,2,7H2,1H3;1H
InChIKeyJYOGQPMOFRUWAW-UHFFFAOYSA-N
MW250.57 g/mol
LogP2.98
Rot. Bonds3

About N-[(3-bromophenyl)methyl]ethanamine;hydrochloride

N-[(3-bromophenyl)methyl]ethanamine;hydrochloride (PubChem CID 17290779) has the molecular formula C9H13BrClN and a molecular weight of 250.57 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]ethanamine;hydrochloride
PubChem CID17290779
Molecular FormulaC9H13BrClN
Molecular Weight250.57 g/mol
Exact Mass248.99
IUPAC NameN-[(3-bromophenyl)methyl]ethanamine;hydrochloride
SMILESCCNCc1cccc(Br)c1.Cl
InChIInChI=1S/C9H12BrN.ClH/c1-2-11-7-8-4-3-5-9(10)6-8;/h3-6,11H,2,7H2,1H3;1H
InChIKeyJYOGQPMOFRUWAW-UHFFFAOYSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.57
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]ethanamine;hydrochloride?
The IUPAC name of N-[(3-bromophenyl)methyl]ethanamine;hydrochloride (CID 17290779) is N-[(3-bromophenyl)methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[(3-bromophenyl)methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[(3-bromophenyl)methyl]ethanamine;hydrochloride is CCNCc1cccc(Br)c1.Cl.
What is the InChIKey of N-[(3-bromophenyl)methyl]ethanamine;hydrochloride?
The InChIKey is JYOGQPMOFRUWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN.ClH/c1-2-11-7-8-4-3-5-9(10)6-8;/h3-6,11H,2,7H2,1H3;1H.
What are the key properties of N-[(3-bromophenyl)methyl]ethanamine;hydrochloride?
N-[(3-bromophenyl)methyl]ethanamine;hydrochloride has a molecular weight of 250.57 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]ethanamine;hydrochloride is sourced from PubChem (CID 17290779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).