2-[(2-bromophenyl)sulfanylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carbaldehyde;N-methylcyclopropanamine

C27H44BrN3O2S — CID 144522768

IUPAC2-[(2-bromophenyl)sulfanylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carbaldehyde;N-methylcyclopropanamine
SMILESCC(C)(C=O)NSc1ccccc1Br.CNC1C(C)CC2CC1CC(C)(C=O)C2.CNC1CC1
InChIInChI=1S/C13H23NO.C10H12BrNOS.C4H9N/c1-9-4-10-5-11(12(9)14-3)7-13(2,6-10)8-15;1-10(2,7-13)12-14-9-6-4-3-5-8(9)11;1-5-4-2-3-4/h8-12,14H,4-7H2,1-3H3;3-7,12H,1-2H3;4-5H,2-3H2,1H3
InChIKeyQAOMWYPZZOXADF-UHFFFAOYSA-N
MW554.64 g/mol
LogP5.63
Rot. Bonds7

About 2-[(2-bromophenyl)sulfanylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carbaldehyde;N-methylcyclopropanamine

2-[(2-bromophenyl)sulfanylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carbaldehyde;N-methylcyclopropanamine (PubChem CID 144522768) has the molecular formula C27H44BrN3O2S and a molecular weight of 554.64 g/mol. Its IUPAC name is 2-[(2-bromophenyl)sulfanylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carbaldehyde;N-methylcyclopropanamine.

Molecular Properties

Compound Name2-[(2-bromophenyl)sulfanylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carbaldehyde;N-methylcyclopropanamine
PubChem CID144522768
Molecular FormulaC27H44BrN3O2S
Molecular Weight554.64 g/mol
Exact Mass553.23
IUPAC Name2-[(2-bromophenyl)sulfanylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carbaldehyde;N-methylcyclopropanamine
SMILESCC(C)(C=O)NSc1ccccc1Br.CNC1C(C)CC2CC1CC(C)(C=O)C2.CNC1CC1
InChIInChI=1S/C13H23NO.C10H12BrNOS.C4H9N/c1-9-4-10-5-11(12(9)14-3)7-13(2,6-10)8-15;1-10(2,7-13)12-14-9-6-4-3-5-8(9)11;1-5-4-2-3-4/h8-12,14H,4-7H2,1-3H3;3-7,12H,1-2H3;4-5H,2-3H2,1H3
InChIKeyQAOMWYPZZOXADF-UHFFFAOYSA-N
XLogP5.63
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)sulfanylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carbaldehyde;N-methylcyclopropanamine?
The IUPAC name of 2-[(2-bromophenyl)sulfanylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carbaldehyde;N-methylcyclopropanamine (CID 144522768) is 2-[(2-bromophenyl)sulfanylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carbaldehyde;N-methylcyclopropanamine.
What is the SMILES notation for 2-[(2-bromophenyl)sulfanylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carbaldehyde;N-methylcyclopropanamine?
The canonical SMILES for 2-[(2-bromophenyl)sulfanylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carbaldehyde;N-methylcyclopropanamine is CC(C)(C=O)NSc1ccccc1Br.CNC1C(C)CC2CC1CC(C)(C=O)C2.CNC1CC1.
What is the InChIKey of 2-[(2-bromophenyl)sulfanylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carbaldehyde;N-methylcyclopropanamine?
The InChIKey is QAOMWYPZZOXADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO.C10H12BrNOS.C4H9N/c1-9-4-10-5-11(12(9)14-3)7-13(2,6-10)8-15;1-10(2,7-13)12-14-9-6-4-3-5-8(9)11;1-5-4-2-3-4/h8-12,14H,4-7H2,1-3H3;3-7,12H,1-2H3;4-5H,2-3H2,1H3.
What are the key properties of 2-[(2-bromophenyl)sulfanylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carbaldehyde;N-methylcyclopropanamine?
2-[(2-bromophenyl)sulfanylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carbaldehyde;N-methylcyclopropanamine has a molecular weight of 554.64 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)sulfanylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carbaldehyde;N-methylcyclopropanamine is sourced from PubChem (CID 144522768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).