N-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine

C13H18BrN — CID 79347756

IUPACN-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC=Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrN/c1-11(2)10-15-9-3-4-12-5-7-13(14)8-6-12/h3-8,11,15H,9-10H2,1-2H3
InChIKeyUTEGXNOYYKOTMY-UHFFFAOYSA-N
MW268.20 g/mol
LogP3.71
Rot. Bonds5

About N-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine

N-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine (PubChem CID 79347756) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is N-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine
PubChem CID79347756
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC NameN-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC=Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrN/c1-11(2)10-15-9-3-4-12-5-7-13(14)8-6-12/h3-8,11,15H,9-10H2,1-2H3
InChIKeyUTEGXNOYYKOTMY-UHFFFAOYSA-N
XLogP3.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 53.71
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-[(E)-3-[4-(difluoromethyl)phenyl]prop-2-enyl]-2-methylpropan-1-amine
CID 115525800
N-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 50999745
2-methyl-N-[3-(4-prop-2-enoxyphenyl)prop-2-enyl]propan-1-amine
CID 79347200
N-[3-(3,5-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79348417
N-[3-(5-bromothiophen-2-yl)prop-2-enyl]-2-methylpropan-1-amine
CID 79346871
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enyl]-2-methylpropan-1-amine
CID 79346981
N-[(E)-3-[3-(difluoromethyl)phenyl]prop-2-enyl]-2-methylpropan-1-amine
CID 113329486
N-[3-(2,3-dihydro-1,3-benzoxazol-6-yl)prop-2-enyl]-2-methylpropan-1-amine
CID 123532404
N-[3-(2,6-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79347868
N-[3-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79347750
2-methyl-3-(3-phenylprop-2-enylamino)propan-1-ol
CID 76950990
tert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate
CID 67347167

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine (CID 79347756) is N-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine is CC(C)CNCC=Cc1ccc(Br)cc1.
What is the InChIKey of N-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine?
The InChIKey is UTEGXNOYYKOTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN/c1-11(2)10-15-9-3-4-12-5-7-13(14)8-6-12/h3-8,11,15H,9-10H2,1-2H3.
What are the key properties of N-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine?
N-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine has a molecular weight of 268.20 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine is sourced from PubChem (CID 79347756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).