N-[(2-bromophenyl)methyl]prop-2-en-1-amine;hydrochloride

C10H13BrClN — CID 75357741

IUPACN-[(2-bromophenyl)methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCc1ccccc1Br.Cl
InChIInChI=1S/C10H12BrN.ClH/c1-2-7-12-8-9-5-3-4-6-10(9)11;/h2-6,12H,1,7-8H2;1H
InChIKeySHTHLIGJXHJRDX-UHFFFAOYSA-N
MW262.58 g/mol
LogP3.15
Rot. Bonds4

About N-[(2-bromophenyl)methyl]prop-2-en-1-amine;hydrochloride

N-[(2-bromophenyl)methyl]prop-2-en-1-amine;hydrochloride (PubChem CID 75357741) has the molecular formula C10H13BrClN and a molecular weight of 262.58 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]prop-2-en-1-amine;hydrochloride
PubChem CID75357741
Molecular FormulaC10H13BrClN
Molecular Weight262.58 g/mol
Exact Mass260.99
IUPAC NameN-[(2-bromophenyl)methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCc1ccccc1Br.Cl
InChIInChI=1S/C10H12BrN.ClH/c1-2-7-12-8-9-5-3-4-6-10(9)11;/h2-6,12H,1,7-8H2;1H
InChIKeySHTHLIGJXHJRDX-UHFFFAOYSA-N
XLogP3.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.58
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-bromophenyl)methyl]-3-prop-2-enylurea
CID 108897925
N-[(2-phenylphenyl)methyl]prop-2-en-1-amine
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N-[(2-methoxyphenyl)methyl]prop-2-en-1-amine
CID 4722320
methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate
CID 115461356
N-[(2-bromophenyl)methyl]-5-chloropentan-1-amine
CID 107319905
4-bromo-2-[(prop-2-enylamino)methyl]phenol
CID 50999586
N-[(2-bromophenyl)methyl]-2-methylidenebutan-1-amine
CID 66045694
N-[(2-bromophenyl)methyl]-2-chloropropan-1-amine
CID 65023948
(3S)-N-[(2-bromophenyl)methyl]pent-1-en-3-amine
CID 102363478
ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate
CID 80547624
N-[(2-bromophenyl)methyl]-1-(4-iodophenyl)methanamine
CID 65476357
1-[(2-bromophenyl)methylamino]-2-methylpropan-2-ol
CID 61401916

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]prop-2-en-1-amine;hydrochloride?
The IUPAC name of N-[(2-bromophenyl)methyl]prop-2-en-1-amine;hydrochloride (CID 75357741) is N-[(2-bromophenyl)methyl]prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for N-[(2-bromophenyl)methyl]prop-2-en-1-amine;hydrochloride?
The canonical SMILES for N-[(2-bromophenyl)methyl]prop-2-en-1-amine;hydrochloride is C=CCNCc1ccccc1Br.Cl.
What is the InChIKey of N-[(2-bromophenyl)methyl]prop-2-en-1-amine;hydrochloride?
The InChIKey is SHTHLIGJXHJRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN.ClH/c1-2-7-12-8-9-5-3-4-6-10(9)11;/h2-6,12H,1,7-8H2;1H.
What are the key properties of N-[(2-bromophenyl)methyl]prop-2-en-1-amine;hydrochloride?
N-[(2-bromophenyl)methyl]prop-2-en-1-amine;hydrochloride has a molecular weight of 262.58 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 75357741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).