3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]propan-1-amine

C12H27N3O — CID 43457106

IUPAC3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCCOCCN1CCCN(CCCN)CC1
InChIInChI=1S/C12H27N3O/c1-2-16-12-11-15-8-4-7-14(9-10-15)6-3-5-13/h2-13H2,1H3
InChIKeyJTFBTJBHXROIGZ-UHFFFAOYSA-N
MW229.37 g/mol
LogP0.38
Rot. Bonds7

About 3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]propan-1-amine

3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 43457106) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID43457106
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCCOCCN1CCCN(CCCN)CC1
InChIInChI=1S/C12H27N3O/c1-2-16-12-11-15-8-4-7-14(9-10-15)6-3-5-13/h2-13H2,1H3
InChIKeyJTFBTJBHXROIGZ-UHFFFAOYSA-N
XLogP0.38
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4,8,11-tetrakis(2-ethoxyethyl)-1,4,8,11-tetrazacyclotetradecane
CID 10529041
5-[4-(3-ethoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 65176193
5-[4-(3-ethoxypropyl)piperazin-1-yl]pentan-1-amine
CID 65176138
4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine
CID 61483102
1-(2-ethoxyethyl)piperidine
CID 22622871
3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine
CID 43457112
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-ethoxyethanone
CID 43251389
5-[4-(2-ethoxyethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 63245672
4-amino-1-[4-(2-ethoxyethyl)piperazin-1-yl]butan-1-one
CID 119843365
1-[3-(2-ethoxyethoxy)propyl]pyrrolidine
CID 58400633
4-(4-pentyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252830
3-[4-[2-(3-methoxypropoxy)ethyl]piperazin-1-yl]propan-1-amine
CID 103178059

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]propan-1-amine (CID 43457106) is 3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]propan-1-amine is CCOCCN1CCCN(CCCN)CC1.
What is the InChIKey of 3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is JTFBTJBHXROIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-2-16-12-11-15-8-4-7-14(9-10-15)6-3-5-13/h2-13H2,1H3.
What are the key properties of 3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]propan-1-amine?
3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 229.37 g/mol, XLogP of 0.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 43457106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).