2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol

C12H27N3O — CID 43253174

IUPAC2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol
SMILESNCCCCCN1CCCN(CCO)CC1
InChIInChI=1S/C12H27N3O/c13-5-2-1-3-6-14-7-4-8-15(10-9-14)11-12-16/h16H,1-13H2
InChIKeyDPFYODQKLSOPBL-UHFFFAOYSA-N
MW229.37 g/mol
LogP0.12
Rot. Bonds7

About 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol

2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol (PubChem CID 43253174) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol
PubChem CID43253174
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol
SMILESNCCCCCN1CCCN(CCO)CC1
InChIInChI=1S/C12H27N3O/c13-5-2-1-3-6-14-7-4-8-15(10-9-14)11-12-16/h16H,1-13H2
InChIKeyDPFYODQKLSOPBL-UHFFFAOYSA-N
XLogP0.12
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(azetidin-1-yl)hexan-1-amine
CID 18952651
6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
CID 107218302
9-piperidin-1-ylnonan-1-amine
CID 123762077
7-(azepan-1-yl)heptan-1-amine
CID 28597448
4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252867
2-(4-octyl-1,4-diazepan-1-yl)ethanol
CID 63309782
2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]ethanol
CID 62021526
4-(4-pentyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252830
5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 43253140
2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 43253151
N-(3-aminopropyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylacetamide
CID 107214181
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
CID 79157476

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol (CID 43253174) is 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol is NCCCCCN1CCCN(CCO)CC1.
What is the InChIKey of 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol?
The InChIKey is DPFYODQKLSOPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c13-5-2-1-3-6-14-7-4-8-15(10-9-14)11-12-16/h16H,1-13H2.
What are the key properties of 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol?
2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 229.37 g/mol, XLogP of 0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 43253174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).