N-[(2S)-1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]-2-cyanoacetamide

C15H17BrN2O — CID 129358196

IUPACN-[(2S)-1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]-2-cyanoacetamide
SMILESN#CCC(=O)N[C@H](Cc1cccc(Br)c1)CC1CC1
InChIInChI=1S/C15H17BrN2O/c16-13-3-1-2-12(8-13)10-14(9-11-4-5-11)18-15(19)6-7-17/h1-3,8,11,14H,4-6,9-10H2,(H,18,19)/t14-/m0/s1
InChIKeyDCTHJLDPIZFBRC-AWEZNQCLSA-N
MW321.22 g/mol
LogP3.19
Rot. Bonds6

About N-[(2S)-1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]-2-cyanoacetamide

N-[(2S)-1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]-2-cyanoacetamide (PubChem CID 129358196) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is N-[(2S)-1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]-2-cyanoacetamide
PubChem CID129358196
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC NameN-[(2S)-1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]-2-cyanoacetamide
SMILESN#CCC(=O)N[C@H](Cc1cccc(Br)c1)CC1CC1
InChIInChI=1S/C15H17BrN2O/c16-13-3-1-2-12(8-13)10-14(9-11-4-5-11)18-15(19)6-7-17/h1-3,8,11,14H,4-6,9-10H2,(H,18,19)/t14-/m0/s1
InChIKeyDCTHJLDPIZFBRC-AWEZNQCLSA-N
XLogP3.19
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]-2-cyanoacetamide?
The IUPAC name of N-[(2S)-1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]-2-cyanoacetamide (CID 129358196) is N-[(2S)-1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]-2-cyanoacetamide.
What is the SMILES notation for N-[(2S)-1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]-2-cyanoacetamide?
The canonical SMILES for N-[(2S)-1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]-2-cyanoacetamide is N#CCC(=O)N[C@H](Cc1cccc(Br)c1)CC1CC1.
What is the InChIKey of N-[(2S)-1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]-2-cyanoacetamide?
The InChIKey is DCTHJLDPIZFBRC-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17BrN2O/c16-13-3-1-2-12(8-13)10-14(9-11-4-5-11)18-15(19)6-7-17/h1-3,8,11,14H,4-6,9-10H2,(H,18,19)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]-2-cyanoacetamide?
N-[(2S)-1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]-2-cyanoacetamide has a molecular weight of 321.22 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]-2-cyanoacetamide is sourced from PubChem (CID 129358196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).