N-[(1S)-1-(2-bromophenyl)ethyl]heptan-4-amine

C15H24BrN — CID 81383471

IUPACN-[(1S)-1-(2-bromophenyl)ethyl]heptan-4-amine
SMILESCCCC(CCC)N[C@@H](C)c1ccccc1Br
InChIInChI=1S/C15H24BrN/c1-4-8-13(9-5-2)17-12(3)14-10-6-7-11-15(14)16/h6-7,10-13,17H,4-5,8-9H2,1-3H3/t12-/m0/s1
InChIKeyPTDAJUISCZWAMP-LBPRGKRZSA-N
MW298.27 g/mol
LogP5.07
Rot. Bonds7

About N-[(1S)-1-(2-bromophenyl)ethyl]heptan-4-amine

N-[(1S)-1-(2-bromophenyl)ethyl]heptan-4-amine (PubChem CID 81383471) 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-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromophenyl)ethyl]heptan-4-amine
PubChem CID81383471
Molecular FormulaC15H24BrN
Molecular Weight298.27 g/mol
Exact Mass297.11
IUPAC NameN-[(1S)-1-(2-bromophenyl)ethyl]heptan-4-amine
SMILESCCCC(CCC)N[C@@H](C)c1ccccc1Br
InChIInChI=1S/C15H24BrN/c1-4-8-13(9-5-2)17-12(3)14-10-6-7-11-15(14)16/h6-7,10-13,17H,4-5,8-9H2,1-3H3/t12-/m0/s1
InChIKeyPTDAJUISCZWAMP-LBPRGKRZSA-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

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Related Compounds

N-[1-(2-bromophenyl)ethyl]hexan-3-amine
CID 63477080
N-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine
CID 81383315
3-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentanenitrile
CID 81383586
(3R)-3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-4-methylsulfanylbutan-1-ol
CID 99849156
N-[(1R)-1-(2-bromophenyl)ethyl]-2-methylpentan-3-amine
CID 81378481
N-[1-(2-methylphenyl)ethyl]hexan-3-amine
CID 62117976
N-[1-(2-bromophenyl)ethyl]hex-5-en-2-amine
CID 104655434
N-[1-(2-bromophenyl)ethyl]-3-methylbutan-2-amine
CID 43131330
2-[1-[1-(2-bromophenyl)ethylamino]propyl]phenol
CID 43680009
N-[(1R)-1-(2-bromophenyl)ethyl]pent-1-yn-3-amine
CID 104865346
N-[(1S)-1-(2-bromophenyl)ethyl]-1-(2-ethoxyphenyl)ethanamine
CID 81379133
N-[1-(2-bromophenyl)ethyl]-4-methylsulfinylbutan-2-amine
CID 115893189

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]heptan-4-amine?
The IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]heptan-4-amine (CID 81383471) is N-[(1S)-1-(2-bromophenyl)ethyl]heptan-4-amine.
What is the SMILES notation for N-[(1S)-1-(2-bromophenyl)ethyl]heptan-4-amine?
The canonical SMILES for N-[(1S)-1-(2-bromophenyl)ethyl]heptan-4-amine is CCCC(CCC)N[C@@H](C)c1ccccc1Br.
What is the InChIKey of N-[(1S)-1-(2-bromophenyl)ethyl]heptan-4-amine?
The InChIKey is PTDAJUISCZWAMP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24BrN/c1-4-8-13(9-5-2)17-12(3)14-10-6-7-11-15(14)16/h6-7,10-13,17H,4-5,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromophenyl)ethyl]heptan-4-amine?
N-[(1S)-1-(2-bromophenyl)ethyl]heptan-4-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-4-amine is sourced from PubChem (CID 81383471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).