CID 89032167

C12H27BN3O3 — CID 89032167

IUPAC—
SMILESCO[B]NCCCN(CCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C12H27BN3O3/c1-12(2,3)19-11(17)16(9-5-7-14)10-6-8-15-13-18-4/h15H,5-10,14H2,1-4H3
InChIKeyKXRTUZJPZOUGHA-UHFFFAOYSA-N
MW272.18 g/mol
LogP0.73
Rot. Bonds9

About CID 89032167

CID 89032167 (PubChem CID 89032167) has the molecular formula C12H27BN3O3 and a molecular weight of 272.18 g/mol.

Molecular Properties

Compound NameCID 89032167
PubChem CID89032167
Molecular FormulaC12H27BN3O3
Molecular Weight272.18 g/mol
Exact Mass272.21
IUPAC Name—
SMILESCO[B]NCCCN(CCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C12H27BN3O3/c1-12(2,3)19-11(17)16(9-5-7-14)10-6-8-15-13-18-4/h15H,5-10,14H2,1-4H3
InChIKeyKXRTUZJPZOUGHA-UHFFFAOYSA-N
XLogP0.73
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate
CID 102240584
tert-butyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 11411236
tert-butyl N-(3-aminopropyl)-N-[4-(methylamino)butyl]carbamate
CID 134854632
tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 10958907
tert-butyl N-(4-aminobutyl)-N-(6-aminohexyl)carbamate
CID 57299810
tert-butyl N-(3-aminopropyl)-N-[6-[(2-methylpropan-2-yl)oxycarbonyl-[8-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]octyl]amino]hexyl]carbamate
CID 11803452
tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 10995997
tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 57136668
tert-butyl N-(5-aminopentyl)-N-(2-hydroxyethyl)carbamate
CID 167200930
tert-butyl N-(3-aminopropyl)-N-(3-methylbutyl)carbamate
CID 117003967
tert-butyl N,N-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate
CID 102129204
tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
CID 18920510

Frequently Asked Questions

What is the IUPAC name of CID 89032167?
The IUPAC name of CID 89032167 (CID 89032167) is not available.
What is the SMILES notation for CID 89032167?
The canonical SMILES for CID 89032167 is CO[B]NCCCN(CCCN)C(=O)OC(C)(C)C.
What is the InChIKey of CID 89032167?
The InChIKey is KXRTUZJPZOUGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27BN3O3/c1-12(2,3)19-11(17)16(9-5-7-14)10-6-8-15-13-18-4/h15H,5-10,14H2,1-4H3.
What are the key properties of CID 89032167?
CID 89032167 has a molecular weight of 272.18 g/mol, XLogP of 0.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89032167 is sourced from PubChem (CID 89032167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).