hexan-3-yl N-(6-aminohexyl)carbamate

C13H28N2O2 — CID 89385882

IUPAChexan-3-yl N-(6-aminohexyl)carbamate
SMILESCCCC(CC)OC(=O)NCCCCCCN
InChIInChI=1S/C13H28N2O2/c1-3-9-12(4-2)17-13(16)15-11-8-6-5-7-10-14/h12H,3-11,14H2,1-2H3,(H,15,16)
InChIKeyBZSWSOZARVYZAJ-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.81
Rot. Bonds10

About hexan-3-yl N-(6-aminohexyl)carbamate

hexan-3-yl N-(6-aminohexyl)carbamate (PubChem CID 89385882) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is hexan-3-yl N-(6-aminohexyl)carbamate.

Molecular Properties

Compound Namehexan-3-yl N-(6-aminohexyl)carbamate
PubChem CID89385882
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Namehexan-3-yl N-(6-aminohexyl)carbamate
SMILESCCCC(CC)OC(=O)NCCCCCCN
InChIInChI=1S/C13H28N2O2/c1-3-9-12(4-2)17-13(16)15-11-8-6-5-7-10-14/h12H,3-11,14H2,1-2H3,(H,15,16)
InChIKeyBZSWSOZARVYZAJ-UHFFFAOYSA-N
XLogP2.81
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexan-3-yl N-(6-aminohexyl)carbamate?
The IUPAC name of hexan-3-yl N-(6-aminohexyl)carbamate (CID 89385882) is hexan-3-yl N-(6-aminohexyl)carbamate.
What is the SMILES notation for hexan-3-yl N-(6-aminohexyl)carbamate?
The canonical SMILES for hexan-3-yl N-(6-aminohexyl)carbamate is CCCC(CC)OC(=O)NCCCCCCN.
What is the InChIKey of hexan-3-yl N-(6-aminohexyl)carbamate?
The InChIKey is BZSWSOZARVYZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-3-9-12(4-2)17-13(16)15-11-8-6-5-7-10-14/h12H,3-11,14H2,1-2H3,(H,15,16).
What are the key properties of hexan-3-yl N-(6-aminohexyl)carbamate?
hexan-3-yl N-(6-aminohexyl)carbamate has a molecular weight of 244.38 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl N-(6-aminohexyl)carbamate is sourced from PubChem (CID 89385882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).