(1S)-N-[(3-bromo-2,3-dihydrothiophen-2-yl)methyl]-2-phenylcyclopropan-1-amine

C14H16BrNS — CID 89045970

IUPAC(1S)-N-[(3-bromo-2,3-dihydrothiophen-2-yl)methyl]-2-phenylcyclopropan-1-amine
SMILESBrC1C=CSC1CN[C@H]1CC1c1ccccc1
InChIInChI=1S/C14H16BrNS/c15-12-6-7-17-14(12)9-16-13-8-11(13)10-4-2-1-3-5-10/h1-7,11-14,16H,8-9H2/t11?,12?,13-,14?/m0/s1
InChIKeyKZJPSYUXSGQVKR-RFPFOJJUSA-N
MW310.26 g/mol
LogP3.52
Rot. Bonds4

About (1S)-N-[(3-bromo-2,3-dihydrothiophen-2-yl)methyl]-2-phenylcyclopropan-1-amine

(1S)-N-[(3-bromo-2,3-dihydrothiophen-2-yl)methyl]-2-phenylcyclopropan-1-amine (PubChem CID 89045970) has the molecular formula C14H16BrNS and a molecular weight of 310.26 g/mol. Its IUPAC name is (1S)-N-[(3-bromo-2,3-dihydrothiophen-2-yl)methyl]-2-phenylcyclopropan-1-amine.

Molecular Properties

Compound Name(1S)-N-[(3-bromo-2,3-dihydrothiophen-2-yl)methyl]-2-phenylcyclopropan-1-amine
PubChem CID89045970
Molecular FormulaC14H16BrNS
Molecular Weight310.26 g/mol
Exact Mass309.02
IUPAC Name(1S)-N-[(3-bromo-2,3-dihydrothiophen-2-yl)methyl]-2-phenylcyclopropan-1-amine
SMILESBrC1C=CSC1CN[C@H]1CC1c1ccccc1
InChIInChI=1S/C14H16BrNS/c15-12-6-7-17-14(12)9-16-13-8-11(13)10-4-2-1-3-5-10/h1-7,11-14,16H,8-9H2/t11?,12?,13-,14?/m0/s1
InChIKeyKZJPSYUXSGQVKR-RFPFOJJUSA-N
XLogP3.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-bromo-2,3-dihydrothiophen-2-yl)methyl]-2-phenylcyclopropan-1-amine?
The IUPAC name of (1S)-N-[(3-bromo-2,3-dihydrothiophen-2-yl)methyl]-2-phenylcyclopropan-1-amine (CID 89045970) is (1S)-N-[(3-bromo-2,3-dihydrothiophen-2-yl)methyl]-2-phenylcyclopropan-1-amine.
What is the SMILES notation for (1S)-N-[(3-bromo-2,3-dihydrothiophen-2-yl)methyl]-2-phenylcyclopropan-1-amine?
The canonical SMILES for (1S)-N-[(3-bromo-2,3-dihydrothiophen-2-yl)methyl]-2-phenylcyclopropan-1-amine is BrC1C=CSC1CN[C@H]1CC1c1ccccc1.
What is the InChIKey of (1S)-N-[(3-bromo-2,3-dihydrothiophen-2-yl)methyl]-2-phenylcyclopropan-1-amine?
The InChIKey is KZJPSYUXSGQVKR-RFPFOJJUSA-N. The full InChI is InChI=1S/C14H16BrNS/c15-12-6-7-17-14(12)9-16-13-8-11(13)10-4-2-1-3-5-10/h1-7,11-14,16H,8-9H2/t11?,12?,13-,14?/m0/s1.
What are the key properties of (1S)-N-[(3-bromo-2,3-dihydrothiophen-2-yl)methyl]-2-phenylcyclopropan-1-amine?
(1S)-N-[(3-bromo-2,3-dihydrothiophen-2-yl)methyl]-2-phenylcyclopropan-1-amine has a molecular weight of 310.26 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-bromo-2,3-dihydrothiophen-2-yl)methyl]-2-phenylcyclopropan-1-amine is sourced from PubChem (CID 89045970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).