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

C13H29N3O2S — CID 106722626

IUPAC3-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCCCS(=O)(=O)CCN1CCCN(CCCN)CC1
InChIInChI=1S/C13H29N3O2S/c1-2-12-19(17,18)13-11-16-8-4-7-15(9-10-16)6-3-5-14/h2-14H2,1H3
InChIKeyIHXSBUVMMDQQRN-UHFFFAOYSA-N
MW291.46 g/mol
LogP0.17
Rot. Bonds8

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

3-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 106722626) has the molecular formula C13H29N3O2S and a molecular weight of 291.46 g/mol. Its IUPAC name is 3-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID106722626
Molecular FormulaC13H29N3O2S
Molecular Weight291.46 g/mol
Exact Mass291.20
IUPAC Name3-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCCCS(=O)(=O)CCN1CCCN(CCCN)CC1
InChIInChI=1S/C13H29N3O2S/c1-2-12-19(17,18)13-11-16-8-4-7-15(9-10-16)6-3-5-14/h2-14H2,1H3
InChIKeyIHXSBUVMMDQQRN-UHFFFAOYSA-N
XLogP0.17
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]-N-propan-2-ylpropan-2-amine
CID 51359589
N-[(1,1-dioxo-1,5,2-dithiazepan-3-yl)methyl]-N-propan-2-ylpropan-2-amine
CID 75632425
1-(3-Methylsulfonylpropyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103371985
3-(1,1-Dioxo-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-2-amine
CID 105561100
N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]-2,2,2-trifluoroethanamine
CID 105562045
1-(2-Ethylsulfonylethyl)-6-(trifluoromethyl)-1,4-diazepane
CID 105783876
2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 114083781
1-(2-Methylsulfonylethyl)-1,4-diazepane
CID 57732363
1-Propan-2-ylsulfonyl-1,4-diazepane
CID 60859435
1-(2-Methanesulfonyl-ethyl)-[1,4]diazepane dihydrochloride
CID 67247969
2-(2-Methylsulfonylethyl)-1,4-diazepane
CID 67417509
N',N'-diethyl-1-propylsulfonylpropane-1,3-diamine
CID 87515554

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine (CID 106722626) is 3-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine is CCCS(=O)(=O)CCN1CCCN(CCCN)CC1.
What is the InChIKey of 3-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is IHXSBUVMMDQQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2S/c1-2-12-19(17,18)13-11-16-8-4-7-15(9-10-16)6-3-5-14/h2-14H2,1H3.
What are the key properties of 3-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine?
3-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 291.46 g/mol, XLogP of 0.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 106722626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).