2-bromo-N-(2-phenylethyl)propan-1-amine;hydrobromide

C11H17Br2N — CID 21127990

IUPAC2-bromo-N-(2-phenylethyl)propan-1-amine;hydrobromide
SMILESBr.CC(Br)CNCCc1ccccc1
InChIInChI=1S/C11H16BrN.BrH/c1-10(12)9-13-8-7-11-5-3-2-4-6-11;/h2-6,10,13H,7-9H2,1H3;1H
InChIKeyZTNMYBZVONJPDE-UHFFFAOYSA-N
MW323.07 g/mol
LogP3.18
Rot. Bonds5

About 2-bromo-N-(2-phenylethyl)propan-1-amine;hydrobromide

2-bromo-N-(2-phenylethyl)propan-1-amine;hydrobromide (PubChem CID 21127990) has the molecular formula C11H17Br2N and a molecular weight of 323.07 g/mol. Its IUPAC name is 2-bromo-N-(2-phenylethyl)propan-1-amine;hydrobromide.

Molecular Properties

Compound Name2-bromo-N-(2-phenylethyl)propan-1-amine;hydrobromide
PubChem CID21127990
Molecular FormulaC11H17Br2N
Molecular Weight323.07 g/mol
Exact Mass320.97
IUPAC Name2-bromo-N-(2-phenylethyl)propan-1-amine;hydrobromide
SMILESBr.CC(Br)CNCCc1ccccc1
InChIInChI=1S/C11H16BrN.BrH/c1-10(12)9-13-8-7-11-5-3-2-4-6-11;/h2-6,10,13H,7-9H2,1H3;1H
InChIKeyZTNMYBZVONJPDE-UHFFFAOYSA-N
XLogP3.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.07
LogP ≤ 53.18
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

2-bromo-N-(2-phenylethyl)butan-1-amine
CID 21127993
2-methyl-3-phenyl-N-(2-phenylethyl)propan-1-amine
CID 22955490
2,3-dimethyl-N-(2-phenylethyl)pentan-1-amine
CID 22955485
2-chloro-N-(3-phenylpropyl)propan-1-amine
CID 65024000
N-[2-(4-chlorophenyl)ethyl]-2-phenylpropan-1-amine;hydrochloride
CID 17208769
2-phenyl-N-(3-phenylpropyl)propan-1-amine;hydrochloride
CID 13011907
1-N,1-N'-bis(2-phenylethyl)ethane-1,1-diamine
CID 141155075
N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide
CID 3029610
3-phenyl-N-(2-phenylethyl)propan-1-amine;hydrochloride
CID 54603294
N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide
CID 3028511
3-methyl-2-phenyl-N-(2-pyridin-4-ylethyl)butan-1-amine
CID 107876015
methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate
CID 14442921

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-phenylethyl)propan-1-amine;hydrobromide?
The IUPAC name of 2-bromo-N-(2-phenylethyl)propan-1-amine;hydrobromide (CID 21127990) is 2-bromo-N-(2-phenylethyl)propan-1-amine;hydrobromide.
What is the SMILES notation for 2-bromo-N-(2-phenylethyl)propan-1-amine;hydrobromide?
The canonical SMILES for 2-bromo-N-(2-phenylethyl)propan-1-amine;hydrobromide is Br.CC(Br)CNCCc1ccccc1.
What is the InChIKey of 2-bromo-N-(2-phenylethyl)propan-1-amine;hydrobromide?
The InChIKey is ZTNMYBZVONJPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN.BrH/c1-10(12)9-13-8-7-11-5-3-2-4-6-11;/h2-6,10,13H,7-9H2,1H3;1H.
What are the key properties of 2-bromo-N-(2-phenylethyl)propan-1-amine;hydrobromide?
2-bromo-N-(2-phenylethyl)propan-1-amine;hydrobromide has a molecular weight of 323.07 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-phenylethyl)propan-1-amine;hydrobromide is sourced from PubChem (CID 21127990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).