2-[4-(2-azidoethyl)-1,4-diazepan-1-yl]ethanol

C9H19N5O — CID 107225557

IUPAC2-[4-(2-azidoethyl)-1,4-diazepan-1-yl]ethanol
SMILES[N-]=[N+]=NCCN1CCCN(CCO)CC1
InChIInChI=1S/C9H19N5O/c10-12-11-2-5-13-3-1-4-14(7-6-13)8-9-15/h15H,1-9H2
InChIKeyLQDPPYQSAXFMKE-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.30
Rot. Bonds5

About 2-[4-(2-azidoethyl)-1,4-diazepan-1-yl]ethanol

2-[4-(2-azidoethyl)-1,4-diazepan-1-yl]ethanol (PubChem CID 107225557) has the molecular formula C9H19N5O and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-[4-(2-azidoethyl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2-azidoethyl)-1,4-diazepan-1-yl]ethanol
PubChem CID107225557
Molecular FormulaC9H19N5O
Molecular Weight213.28 g/mol
Exact Mass213.16
IUPAC Name2-[4-(2-azidoethyl)-1,4-diazepan-1-yl]ethanol
SMILES[N-]=[N+]=NCCN1CCCN(CCO)CC1
InChIInChI=1S/C9H19N5O/c10-12-11-2-5-13-3-1-4-14(7-6-13)8-9-15/h15H,1-9H2
InChIKeyLQDPPYQSAXFMKE-UHFFFAOYSA-N
XLogP0.30
TPSA75.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-azidoethyl)-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(2-azidoethyl)-1,4-diazepan-1-yl]ethanol (CID 107225557) is 2-[4-(2-azidoethyl)-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(2-azidoethyl)-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(2-azidoethyl)-1,4-diazepan-1-yl]ethanol is [N-]=[N+]=NCCN1CCCN(CCO)CC1.
What is the InChIKey of 2-[4-(2-azidoethyl)-1,4-diazepan-1-yl]ethanol?
The InChIKey is LQDPPYQSAXFMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5O/c10-12-11-2-5-13-3-1-4-14(7-6-13)8-9-15/h15H,1-9H2.
What are the key properties of 2-[4-(2-azidoethyl)-1,4-diazepan-1-yl]ethanol?
2-[4-(2-azidoethyl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 213.28 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-azidoethyl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107225557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).