(1S)-1-(7-bromoheptyl)-N,N-dimethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine

C23H48BrNOSi — CID 134905892

IUPAC(1S)-1-(7-bromoheptyl)-N,N-dimethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine
SMILESCC(C)[Si](OCCC1C[C@]1(CCCCCCCBr)N(C)C)(C(C)C)C(C)C
InChIInChI=1S/C23H48BrNOSi/c1-19(2)27(20(3)4,21(5)6)26-17-14-22-18-23(22,25(7)8)15-12-10-9-11-13-16-24/h19-22H,9-18H2,1-8H3/t22?,23-/m0/s1
InChIKeyLMDOLPUHYUBEEF-WCSIJFPASA-N
MW462.63 g/mol
LogP7.62
Rot. Bonds15

About (1S)-1-(7-bromoheptyl)-N,N-dimethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine

(1S)-1-(7-bromoheptyl)-N,N-dimethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine (PubChem CID 134905892) has the molecular formula C23H48BrNOSi and a molecular weight of 462.63 g/mol. Its IUPAC name is (1S)-1-(7-bromoheptyl)-N,N-dimethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(7-bromoheptyl)-N,N-dimethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine
PubChem CID134905892
Molecular FormulaC23H48BrNOSi
Molecular Weight462.63 g/mol
Exact Mass461.27
IUPAC Name(1S)-1-(7-bromoheptyl)-N,N-dimethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine
SMILESCC(C)[Si](OCCC1C[C@]1(CCCCCCCBr)N(C)C)(C(C)C)C(C)C
InChIInChI=1S/C23H48BrNOSi/c1-19(2)27(20(3)4,21(5)6)26-17-14-22-18-23(22,25(7)8)15-12-10-9-11-13-16-24/h19-22H,9-18H2,1-8H3/t22?,23-/m0/s1
InChIKeyLMDOLPUHYUBEEF-WCSIJFPASA-N
XLogP7.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(7-bromoheptyl)-N,N-dimethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine?
The IUPAC name of (1S)-1-(7-bromoheptyl)-N,N-dimethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine (CID 134905892) is (1S)-1-(7-bromoheptyl)-N,N-dimethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine.
What is the SMILES notation for (1S)-1-(7-bromoheptyl)-N,N-dimethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine?
The canonical SMILES for (1S)-1-(7-bromoheptyl)-N,N-dimethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine is CC(C)[Si](OCCC1C[C@]1(CCCCCCCBr)N(C)C)(C(C)C)C(C)C.
What is the InChIKey of (1S)-1-(7-bromoheptyl)-N,N-dimethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine?
The InChIKey is LMDOLPUHYUBEEF-WCSIJFPASA-N. The full InChI is InChI=1S/C23H48BrNOSi/c1-19(2)27(20(3)4,21(5)6)26-17-14-22-18-23(22,25(7)8)15-12-10-9-11-13-16-24/h19-22H,9-18H2,1-8H3/t22?,23-/m0/s1.
What are the key properties of (1S)-1-(7-bromoheptyl)-N,N-dimethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine?
(1S)-1-(7-bromoheptyl)-N,N-dimethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine has a molecular weight of 462.63 g/mol, XLogP of 7.62, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(7-bromoheptyl)-N,N-dimethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine is sourced from PubChem (CID 134905892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).