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

C13H29N3O2S — CID 63832630

IUPAC3-[4-(3-methylbutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCC(C)CCS(=O)(=O)N1CCCN(CCCN)CC1
InChIInChI=1S/C13H29N3O2S/c1-13(2)5-12-19(17,18)16-9-4-8-15(10-11-16)7-3-6-14/h13H,3-12,14H2,1-2H3
InChIKeyWYOCSJHHPDKONG-UHFFFAOYSA-N
MW291.46 g/mol
LogP0.72
Rot. Bonds7

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

3-[4-(3-methylbutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 63832630) has the molecular formula C13H29N3O2S and a molecular weight of 291.46 g/mol. Its IUPAC name is 3-[4-(3-methylbutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(3-methylbutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID63832630
Molecular FormulaC13H29N3O2S
Molecular Weight291.46 g/mol
Exact Mass291.20
IUPAC Name3-[4-(3-methylbutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCC(C)CCS(=O)(=O)N1CCCN(CCCN)CC1
InChIInChI=1S/C13H29N3O2S/c1-13(2)5-12-19(17,18)16-9-4-8-15(10-11-16)7-3-6-14/h13H,3-12,14H2,1-2H3
InChIKeyWYOCSJHHPDKONG-UHFFFAOYSA-N
XLogP0.72
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(3-methylbutylsulfonyl)piperazin-1-yl]pentan-1-amine
CID 63832633
3-[4-(3-methoxypropylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
CID 63289792
4-(3-aminopropyl)-N-methyl-N-propan-2-yl-1,4-diazepane-1-sulfonamide
CID 61455645
1-(2-bromoethyl)-4-(3-methylbutylsulfonyl)piperazine
CID 80677198
3-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-amine
CID 79594001
1-(3-methylbutylsulfonyl)piperidine
CID 58689013
5-[4-(2-ethoxyethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 63245672
4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butan-1-amine
CID 55010068
3-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine
CID 106722626
5-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]pentan-1-amine
CID 55010115
4-[4-(4-methylpentyl)piperazin-1-yl]butan-1-amine
CID 83155485
3-(4-pentan-2-yl-1,4-diazepan-1-yl)propan-1-amine
CID 107895614

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylbutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(3-methylbutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine (CID 63832630) is 3-[4-(3-methylbutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(3-methylbutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(3-methylbutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine is CC(C)CCS(=O)(=O)N1CCCN(CCCN)CC1.
What is the InChIKey of 3-[4-(3-methylbutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is WYOCSJHHPDKONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2S/c1-13(2)5-12-19(17,18)16-9-4-8-15(10-11-16)7-3-6-14/h13H,3-12,14H2,1-2H3.
What are the key properties of 3-[4-(3-methylbutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine?
3-[4-(3-methylbutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 291.46 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylbutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 63832630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).