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

C25H52BrNOSi — CID 134905893

IUPAC(1S)-1-(7-bromoheptyl)-N,N-diethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine
SMILESCCN(CC)[C@@]1(CCCCCCCBr)CC1CCO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C25H52BrNOSi/c1-9-27(10-2)25(17-14-12-11-13-15-18-26)20-24(25)16-19-28-29(21(3)4,22(5)6)23(7)8/h21-24H,9-20H2,1-8H3/t24?,25-/m0/s1
InChIKeyUXMPNDWIBJELNW-BBMPLOMVSA-N
MW490.69 g/mol
LogP8.40
Rot. Bonds17

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

(1S)-1-(7-bromoheptyl)-N,N-diethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine (PubChem CID 134905893) has the molecular formula C25H52BrNOSi and a molecular weight of 490.69 g/mol. Its IUPAC name is (1S)-1-(7-bromoheptyl)-N,N-diethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(7-bromoheptyl)-N,N-diethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine
PubChem CID134905893
Molecular FormulaC25H52BrNOSi
Molecular Weight490.69 g/mol
Exact Mass489.30
IUPAC Name(1S)-1-(7-bromoheptyl)-N,N-diethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine
SMILESCCN(CC)[C@@]1(CCCCCCCBr)CC1CCO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C25H52BrNOSi/c1-9-27(10-2)25(17-14-12-11-13-15-18-26)20-24(25)16-19-28-29(21(3)4,22(5)6)23(7)8/h21-24H,9-20H2,1-8H3/t24?,25-/m0/s1
InChIKeyUXMPNDWIBJELNW-BBMPLOMVSA-N
XLogP8.40
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 58.40
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-diethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine?
The IUPAC name of (1S)-1-(7-bromoheptyl)-N,N-diethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine (CID 134905893) is (1S)-1-(7-bromoheptyl)-N,N-diethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine.
What is the SMILES notation for (1S)-1-(7-bromoheptyl)-N,N-diethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine?
The canonical SMILES for (1S)-1-(7-bromoheptyl)-N,N-diethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine is CCN(CC)[C@@]1(CCCCCCCBr)CC1CCO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (1S)-1-(7-bromoheptyl)-N,N-diethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine?
The InChIKey is UXMPNDWIBJELNW-BBMPLOMVSA-N. The full InChI is InChI=1S/C25H52BrNOSi/c1-9-27(10-2)25(17-14-12-11-13-15-18-26)20-24(25)16-19-28-29(21(3)4,22(5)6)23(7)8/h21-24H,9-20H2,1-8H3/t24?,25-/m0/s1.
What are the key properties of (1S)-1-(7-bromoheptyl)-N,N-diethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine?
(1S)-1-(7-bromoheptyl)-N,N-diethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine has a molecular weight of 490.69 g/mol, XLogP of 8.40, 17 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-diethyl-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-amine is sourced from PubChem (CID 134905893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).