4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine

C15H33N3O — CID 61483102

IUPAC4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine
SMILESCCCCOCCN1CCCN(CCCCN)CC1
InChIInChI=1S/C15H33N3O/c1-2-3-14-19-15-13-18-10-6-9-17(11-12-18)8-5-4-7-16/h2-16H2,1H3
InChIKeyXYOPFLWLWPHDIL-UHFFFAOYSA-N
MW271.45 g/mol
LogP1.55
Rot. Bonds10

About 4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine

4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine (PubChem CID 61483102) has the molecular formula C15H33N3O and a molecular weight of 271.45 g/mol. Its IUPAC name is 4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine
PubChem CID61483102
Molecular FormulaC15H33N3O
Molecular Weight271.45 g/mol
Exact Mass271.26
IUPAC Name4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine
SMILESCCCCOCCN1CCCN(CCCCN)CC1
InChIInChI=1S/C15H33N3O/c1-2-3-14-19-15-13-18-10-6-9-17(11-12-18)8-5-4-7-16/h2-16H2,1H3
InChIKeyXYOPFLWLWPHDIL-UHFFFAOYSA-N
XLogP1.55
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 51.55
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

4-(4-pentyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252830
4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252867
5-[4-(3-ethoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 65176193
3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]propan-1-amine
CID 43457106
5-(2-pyrrolidin-1-ylethoxy)pentan-1-amine
CID 62458957
4-(4-pentylpiperazin-1-yl)butan-1-amine
CID 43252747
5-(4-nonylpiperazin-1-yl)pentan-1-amine
CID 43253095
5-[4-(3-ethoxypropyl)piperazin-1-yl]pentan-1-amine
CID 65176138
2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]ethanamine
CID 103409181
4-[4-(2-propan-2-yloxyethyl)-1,4-diazepan-1-yl]butan-1-amine
CID 54958260
6-(azetidin-1-yl)hexan-1-amine
CID 18952651
1-(2-butoxyethyl)-4-(2-chloroethyl)piperazine
CID 63386670

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine?
The IUPAC name of 4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine (CID 61483102) is 4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine.
What is the SMILES notation for 4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine?
The canonical SMILES for 4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine is CCCCOCCN1CCCN(CCCCN)CC1.
What is the InChIKey of 4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine?
The InChIKey is XYOPFLWLWPHDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N3O/c1-2-3-14-19-15-13-18-10-6-9-17(11-12-18)8-5-4-7-16/h2-16H2,1H3.
What are the key properties of 4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine?
4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine has a molecular weight of 271.45 g/mol, XLogP of 1.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine is sourced from PubChem (CID 61483102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).