2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-prop-2-ynylpropan-1-amine

C13H24N2S — CID 107459661

IUPAC2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)N1CCSC(C)(C)CC1
InChIInChI=1S/C13H24N2S/c1-5-7-14-11-12(2)15-8-6-13(3,4)16-10-9-15/h1,12,14H,6-11H2,2-4H3
InChIKeyGVLBPXVODUXPCZ-UHFFFAOYSA-N
MW240.42 g/mol
LogP1.82
Rot. Bonds4

About 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-prop-2-ynylpropan-1-amine

2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-prop-2-ynylpropan-1-amine (PubChem CID 107459661) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-prop-2-ynylpropan-1-amine.

Molecular Properties

Compound Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-prop-2-ynylpropan-1-amine
PubChem CID107459661
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)N1CCSC(C)(C)CC1
InChIInChI=1S/C13H24N2S/c1-5-7-14-11-12(2)15-8-6-13(3,4)16-10-9-15/h1,12,14H,6-11H2,2-4H3
InChIKeyGVLBPXVODUXPCZ-UHFFFAOYSA-N
XLogP1.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(8-azaspiro[4.5]decan-8-yl)-N-prop-2-ynylpropan-1-amine
CID 63163175
N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]pentan-1-amine
CID 107459676
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine
CID 107456361
2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-ynylpropan-1-amine
CID 62558175
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-3-methylbutan-1-amine
CID 107456328
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine
CID 107456007
3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]morpholine
CID 107460087
N-[2-(4-ethyl-4-methylpiperidin-1-yl)propyl]-3-methylbutan-1-amine
CID 63163458
2-(8-azaspiro[4.5]decan-8-yl)-N-methylpropan-1-amine
CID 63163571
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-prop-2-ynylpropan-1-amine
CID 62556416
N-[2-(4,4-dimethylazepan-1-yl)propyl]butan-1-amine
CID 65287018
methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate
CID 107456494

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-prop-2-ynylpropan-1-amine?
The IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-prop-2-ynylpropan-1-amine (CID 107459661) is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-prop-2-ynylpropan-1-amine.
What is the SMILES notation for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-prop-2-ynylpropan-1-amine?
The canonical SMILES for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-prop-2-ynylpropan-1-amine is C#CCNCC(C)N1CCSC(C)(C)CC1.
What is the InChIKey of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-prop-2-ynylpropan-1-amine?
The InChIKey is GVLBPXVODUXPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-5-7-14-11-12(2)15-8-6-13(3,4)16-10-9-15/h1,12,14H,6-11H2,2-4H3.
What are the key properties of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-prop-2-ynylpropan-1-amine?
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-prop-2-ynylpropan-1-amine has a molecular weight of 240.42 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-prop-2-ynylpropan-1-amine is sourced from PubChem (CID 107459661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).