1-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-iodopropan-2-yl]cyclopropan-1-amine

C18H29ClINOSi — CID 68860473

IUPAC1-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-iodopropan-2-yl]cyclopropan-1-amine
SMILESCC(C)(C)[Si](C)(C)OC(I)C(Cc1ccc(Cl)cc1)C1(N)CC1
InChIInChI=1S/C18H29ClINOSi/c1-17(2,3)23(4,5)22-16(20)15(18(21)10-11-18)12-13-6-8-14(19)9-7-13/h6-9,15-16H,10-12,21H2,1-5H3
InChIKeyPPWAXNVEWKSEHV-UHFFFAOYSA-N
MW465.88 g/mol
LogP5.77
Rot. Bonds6

About 1-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-iodopropan-2-yl]cyclopropan-1-amine

1-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-iodopropan-2-yl]cyclopropan-1-amine (PubChem CID 68860473) has the molecular formula C18H29ClINOSi and a molecular weight of 465.88 g/mol. Its IUPAC name is 1-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-iodopropan-2-yl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-iodopropan-2-yl]cyclopropan-1-amine
PubChem CID68860473
Molecular FormulaC18H29ClINOSi
Molecular Weight465.88 g/mol
Exact Mass465.08
IUPAC Name1-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-iodopropan-2-yl]cyclopropan-1-amine
SMILESCC(C)(C)[Si](C)(C)OC(I)C(Cc1ccc(Cl)cc1)C1(N)CC1
InChIInChI=1S/C18H29ClINOSi/c1-17(2,3)23(4,5)22-16(20)15(18(21)10-11-18)12-13-6-8-14(19)9-7-13/h6-9,15-16H,10-12,21H2,1-5H3
InChIKeyPPWAXNVEWKSEHV-UHFFFAOYSA-N
XLogP5.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.88
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-iodopropan-2-yl]cyclopropan-1-amine?
The IUPAC name of 1-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-iodopropan-2-yl]cyclopropan-1-amine (CID 68860473) is 1-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-iodopropan-2-yl]cyclopropan-1-amine.
What is the SMILES notation for 1-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-iodopropan-2-yl]cyclopropan-1-amine?
The canonical SMILES for 1-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-iodopropan-2-yl]cyclopropan-1-amine is CC(C)(C)[Si](C)(C)OC(I)C(Cc1ccc(Cl)cc1)C1(N)CC1.
What is the InChIKey of 1-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-iodopropan-2-yl]cyclopropan-1-amine?
The InChIKey is PPWAXNVEWKSEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClINOSi/c1-17(2,3)23(4,5)22-16(20)15(18(21)10-11-18)12-13-6-8-14(19)9-7-13/h6-9,15-16H,10-12,21H2,1-5H3.
What are the key properties of 1-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-iodopropan-2-yl]cyclopropan-1-amine?
1-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-iodopropan-2-yl]cyclopropan-1-amine has a molecular weight of 465.88 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-1-iodopropan-2-yl]cyclopropan-1-amine is sourced from PubChem (CID 68860473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).