2-bromo-N-(3-phenylpropyl)prop-2-en-1-amine

C12H16BrN — CID 60905254

IUPAC2-bromo-N-(3-phenylpropyl)prop-2-en-1-amine
SMILESC=C(Br)CNCCCc1ccccc1
InChIInChI=1S/C12H16BrN/c1-11(13)10-14-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,14H,1,5,8-10H2
InChIKeyGFUDWVRIFOSURV-UHFFFAOYSA-N
MW254.17 g/mol
LogP3.12
Rot. Bonds6

About 2-bromo-N-(3-phenylpropyl)prop-2-en-1-amine

2-bromo-N-(3-phenylpropyl)prop-2-en-1-amine (PubChem CID 60905254) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is 2-bromo-N-(3-phenylpropyl)prop-2-en-1-amine.

Molecular Properties

Compound Name2-bromo-N-(3-phenylpropyl)prop-2-en-1-amine
PubChem CID60905254
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Name2-bromo-N-(3-phenylpropyl)prop-2-en-1-amine
SMILESC=C(Br)CNCCCc1ccccc1
InChIInChI=1S/C12H16BrN/c1-11(13)10-14-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,14H,1,5,8-10H2
InChIKeyGFUDWVRIFOSURV-UHFFFAOYSA-N
XLogP3.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 53.12
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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Related Compounds

N-(2-bromoethyl)-3-phenylpropan-1-amine
CID 68743153
2-(3-phenylpropylamino)ethanol
CID 19012091
3-phenyl-N-(2-phenylethyl)propan-1-amine;hydrochloride
CID 54603294
4-bromo-N-(3-phenylpropyl)butan-1-amine
CID 106844820
2-bromo-N-(2-pyridin-4-ylethyl)prop-2-en-1-amine
CID 60904501
N-(chloromethyl)-3-phenylpropan-1-amine
CID 141240015
2-bromo-N-[2-(3-chlorophenyl)ethyl]prop-2-en-1-amine
CID 142912898
N-(3-phenylpropyl)hydroxylamine;hydrobromide
CID 175175085
CID 159131095
CID 159131095
2-(3-phenylpropylamino)-1-pyrrolidin-1-ylethanone
CID 60672286
3-phenyl-N-propylpropan-1-amine;hydrochloride
CID 75357720
N-(2-chloroethyl)-3-phenylpropan-1-amine;hydrochloride
CID 141396605

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-phenylpropyl)prop-2-en-1-amine?
The IUPAC name of 2-bromo-N-(3-phenylpropyl)prop-2-en-1-amine (CID 60905254) is 2-bromo-N-(3-phenylpropyl)prop-2-en-1-amine.
What is the SMILES notation for 2-bromo-N-(3-phenylpropyl)prop-2-en-1-amine?
The canonical SMILES for 2-bromo-N-(3-phenylpropyl)prop-2-en-1-amine is C=C(Br)CNCCCc1ccccc1.
What is the InChIKey of 2-bromo-N-(3-phenylpropyl)prop-2-en-1-amine?
The InChIKey is GFUDWVRIFOSURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN/c1-11(13)10-14-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,14H,1,5,8-10H2.
What are the key properties of 2-bromo-N-(3-phenylpropyl)prop-2-en-1-amine?
2-bromo-N-(3-phenylpropyl)prop-2-en-1-amine has a molecular weight of 254.17 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-phenylpropyl)prop-2-en-1-amine is sourced from PubChem (CID 60905254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).