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

C14H31N3O2S — CID 106722636

IUPAC4-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]butan-1-amine
SMILESCCCS(=O)(=O)CCN1CCCN(CCCCN)CC1
InChIInChI=1S/C14H31N3O2S/c1-2-13-20(18,19)14-12-17-9-5-8-16(10-11-17)7-4-3-6-15/h2-15H2,1H3
InChIKeySOPWLDXAZKCVIN-UHFFFAOYSA-N
MW305.49 g/mol
LogP0.56
Rot. Bonds9

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

4-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]butan-1-amine (PubChem CID 106722636) has the molecular formula C14H31N3O2S and a molecular weight of 305.49 g/mol. Its IUPAC name is 4-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]butan-1-amine
PubChem CID106722636
Molecular FormulaC14H31N3O2S
Molecular Weight305.49 g/mol
Exact Mass305.21
IUPAC Name4-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]butan-1-amine
SMILESCCCS(=O)(=O)CCN1CCCN(CCCCN)CC1
InChIInChI=1S/C14H31N3O2S/c1-2-13-20(18,19)14-12-17-9-5-8-16(10-11-17)7-4-3-6-15/h2-15H2,1H3
InChIKeySOPWLDXAZKCVIN-UHFFFAOYSA-N
XLogP0.56
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine
CID 106722626
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
4-(4-pentylpiperazin-1-yl)butan-1-amine
CID 43252747
6-(azetidin-1-yl)hexan-1-amine
CID 18952651
1-(2-bromoethyl)-4-(2-propylsulfonylethyl)piperazine
CID 106731159
5-(4-nonylpiperazin-1-yl)pentan-1-amine
CID 43253095
5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]pentan-1-amine
CID 63190695
4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine
CID 61483102
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one
CID 43251859
5-[4-(2-ethoxyethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 63245672
1-(2-ethylsulfonylethyl)azocane
CID 167779827

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]butan-1-amine?
The IUPAC name of 4-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]butan-1-amine (CID 106722636) is 4-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]butan-1-amine.
What is the SMILES notation for 4-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]butan-1-amine?
The canonical SMILES for 4-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]butan-1-amine is CCCS(=O)(=O)CCN1CCCN(CCCCN)CC1.
What is the InChIKey of 4-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]butan-1-amine?
The InChIKey is SOPWLDXAZKCVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2S/c1-2-13-20(18,19)14-12-17-9-5-8-16(10-11-17)7-4-3-6-15/h2-15H2,1H3.
What are the key properties of 4-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]butan-1-amine?
4-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]butan-1-amine has a molecular weight of 305.49 g/mol, XLogP of 0.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]butan-1-amine is sourced from PubChem (CID 106722636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).