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

C13H29N3O — CID 43457112

IUPAC3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine
SMILESCCOCCN1CCCN(CC(C)CN)CC1
InChIInChI=1S/C13H29N3O/c1-3-17-10-9-15-5-4-6-16(8-7-15)12-13(2)11-14/h13H,3-12,14H2,1-2H3
InChIKeyFQYUKQVYNFCKIG-UHFFFAOYSA-N
MW243.39 g/mol
LogP0.63
Rot. Bonds7

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

3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine (PubChem CID 43457112) has the molecular formula C13H29N3O and a molecular weight of 243.39 g/mol. Its IUPAC name is 3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine
PubChem CID43457112
Molecular FormulaC13H29N3O
Molecular Weight243.39 g/mol
Exact Mass243.23
IUPAC Name3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine
SMILESCCOCCN1CCCN(CC(C)CN)CC1
InChIInChI=1S/C13H29N3O/c1-3-17-10-9-15-5-4-6-16(8-7-15)12-13(2)11-14/h13H,3-12,14H2,1-2H3
InChIKeyFQYUKQVYNFCKIG-UHFFFAOYSA-N
XLogP0.63
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 50.63
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
3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]propan-1-amine
CID 43457106
2-methyl-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine
CID 61491188
5-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]pentan-1-ol
CID 62227492
2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]propan-1-amine
CID 112588403
2-methyl-3-(4-octylpiperazin-1-yl)propan-1-amine
CID 43252936
1-(2-ethoxyethyl)piperidine
CID 22622871
5-[4-(3-ethoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 65176193
3-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-ethylpropanamide
CID 55061438
4-(azetidin-1-yl)-2-methylbutan-1-amine
CID 130547472
5-[4-(3-amino-2-methylpropyl)piperazin-1-yl]pentan-1-ol
CID 62227302
2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 43253014

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine?
The IUPAC name of 3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine (CID 43457112) is 3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine?
The canonical SMILES for 3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine is CCOCCN1CCCN(CC(C)CN)CC1.
What is the InChIKey of 3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine?
The InChIKey is FQYUKQVYNFCKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O/c1-3-17-10-9-15-5-4-6-16(8-7-15)12-13(2)11-14/h13H,3-12,14H2,1-2H3.
What are the key properties of 3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine?
3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-amine has a molecular weight of 243.39 g/mol, XLogP of 0.63, 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]-2-methylpropan-1-amine is sourced from PubChem (CID 43457112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).