1-(propan-2-ylamino)-3-(1,4-thiazepan-4-yl)propan-2-ol

C11H24N2OS — CID 61419499

IUPAC1-(propan-2-ylamino)-3-(1,4-thiazepan-4-yl)propan-2-ol
SMILESCC(C)NCC(O)CN1CCCSCC1
InChIInChI=1S/C11H24N2OS/c1-10(2)12-8-11(14)9-13-4-3-6-15-7-5-13/h10-12,14H,3-9H2,1-2H3
InChIKeyZMPIAJHCGQBFPK-UHFFFAOYSA-N
MW232.39 g/mol
LogP0.78
Rot. Bonds5

About 1-(propan-2-ylamino)-3-(1,4-thiazepan-4-yl)propan-2-ol

1-(propan-2-ylamino)-3-(1,4-thiazepan-4-yl)propan-2-ol (PubChem CID 61419499) has the molecular formula C11H24N2OS and a molecular weight of 232.39 g/mol. Its IUPAC name is 1-(propan-2-ylamino)-3-(1,4-thiazepan-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-(propan-2-ylamino)-3-(1,4-thiazepan-4-yl)propan-2-ol
PubChem CID61419499
Molecular FormulaC11H24N2OS
Molecular Weight232.39 g/mol
Exact Mass232.16
IUPAC Name1-(propan-2-ylamino)-3-(1,4-thiazepan-4-yl)propan-2-ol
SMILESCC(C)NCC(O)CN1CCCSCC1
InChIInChI=1S/C11H24N2OS/c1-10(2)12-8-11(14)9-13-4-3-6-15-7-5-13/h10-12,14H,3-9H2,1-2H3
InChIKeyZMPIAJHCGQBFPK-UHFFFAOYSA-N
XLogP0.78
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-propan-2-yloxy-3-(1,4-thiazepan-4-yl)propan-2-ol
CID 63987410
1-bromo-3-(1,4-thiazepan-4-yl)propan-2-ol
CID 112561351
1-(1-piperidin-1-ylpropan-2-ylamino)-3-pyrrolidin-1-ylpropan-2-ol
CID 61499979
1-[[(1R)-1-cyclopentylethyl]amino]-3-pyrrolidin-1-ylpropan-2-ol
CID 81396165
3,3-dimethyl-4-(1,4-thiazepan-4-yl)butan-2-ol
CID 66453476
3-methyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine
CID 65233118
3-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]-4-methylpentan-1-ol
CID 104891959
1-(1-phenylethylamino)-3-pyrrolidin-1-ylpropan-2-ol
CID 60729010
(2R)-1-phenoxy-3-(1,4-thiazepan-4-yl)propan-2-ol
CID 97245429
1-(2-propan-2-yloxyethylamino)-3-pyrrolidin-1-ylpropan-2-ol
CID 104760072
1-[1-(4-bromophenyl)ethylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 60729373
1-(2-methylbutylamino)-3-pyrrolidin-1-ylpropan-2-ol
CID 62692013

Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylamino)-3-(1,4-thiazepan-4-yl)propan-2-ol?
The IUPAC name of 1-(propan-2-ylamino)-3-(1,4-thiazepan-4-yl)propan-2-ol (CID 61419499) is 1-(propan-2-ylamino)-3-(1,4-thiazepan-4-yl)propan-2-ol.
What is the SMILES notation for 1-(propan-2-ylamino)-3-(1,4-thiazepan-4-yl)propan-2-ol?
The canonical SMILES for 1-(propan-2-ylamino)-3-(1,4-thiazepan-4-yl)propan-2-ol is CC(C)NCC(O)CN1CCCSCC1.
What is the InChIKey of 1-(propan-2-ylamino)-3-(1,4-thiazepan-4-yl)propan-2-ol?
The InChIKey is ZMPIAJHCGQBFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2OS/c1-10(2)12-8-11(14)9-13-4-3-6-15-7-5-13/h10-12,14H,3-9H2,1-2H3.
What are the key properties of 1-(propan-2-ylamino)-3-(1,4-thiazepan-4-yl)propan-2-ol?
1-(propan-2-ylamino)-3-(1,4-thiazepan-4-yl)propan-2-ol has a molecular weight of 232.39 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylamino)-3-(1,4-thiazepan-4-yl)propan-2-ol is sourced from PubChem (CID 61419499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).