N-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine

C15H24BrN — CID 81383315

IUPACN-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine
SMILESCCCCCC(C)N[C@@H](C)c1ccccc1Br
InChIInChI=1S/C15H24BrN/c1-4-5-6-9-12(2)17-13(3)14-10-7-8-11-15(14)16/h7-8,10-13,17H,4-6,9H2,1-3H3/t12?,13-/m0/s1
InChIKeyXSKCMHXEPFFPAZ-ABLWVSNPSA-N
MW298.27 g/mol
LogP5.07
Rot. Bonds7

About N-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine

N-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine (PubChem CID 81383315) has the molecular formula C15H24BrN and a molecular weight of 298.27 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine
PubChem CID81383315
Molecular FormulaC15H24BrN
Molecular Weight298.27 g/mol
Exact Mass297.11
IUPAC NameN-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine
SMILESCCCCCC(C)N[C@@H](C)c1ccccc1Br
InChIInChI=1S/C15H24BrN/c1-4-5-6-9-12(2)17-13(3)14-10-7-8-11-15(14)16/h7-8,10-13,17H,4-6,9H2,1-3H3/t12?,13-/m0/s1
InChIKeyXSKCMHXEPFFPAZ-ABLWVSNPSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.27
LogP ≤ 55.07
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-[1-(2-methylphenyl)ethyl]heptan-2-amine
CID 43109011
N-[(1S)-1-(2-bromophenyl)ethyl]heptan-4-amine
CID 81383471
N-[1-(2-methylphenyl)ethyl]octan-2-amine
CID 43129972
N-[1-(2-methylphenyl)ethyl]nonan-2-amine
CID 43129973
N-[1-(2-bromophenyl)ethyl]hexan-3-amine
CID 63477080
N-[1-(2-methoxyphenyl)ethyl]octan-2-amine
CID 43129932
N-(1-naphthalen-1-ylethyl)octan-2-amine
CID 43130017
1-bromo-2-heptan-2-ylbenzene
CID 59216916
1-(2-bromophenyl)-N-methylhexan-1-amine
CID 62602989
N-[1-(2-bromophenyl)ethyl]hex-5-en-2-amine
CID 104655434
1-bromo-2-[(2R)-nonan-2-yl]benzene
CID 139715975
N-[(1S)-1-(2-bromophenyl)ethyl]octan-1-amine
CID 81383416

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine?
The IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine (CID 81383315) is N-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine.
What is the SMILES notation for N-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine?
The canonical SMILES for N-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine is CCCCCC(C)N[C@@H](C)c1ccccc1Br.
What is the InChIKey of N-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine?
The InChIKey is XSKCMHXEPFFPAZ-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H24BrN/c1-4-5-6-9-12(2)17-13(3)14-10-7-8-11-15(14)16/h7-8,10-13,17H,4-6,9H2,1-3H3/t12?,13-/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine?
N-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine has a molecular weight of 298.27 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine is sourced from PubChem (CID 81383315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).