3-methoxy-N-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine

C10H22N2OS — CID 103225065

IUPAC3-methoxy-N-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine
SMILESCNCC(COC)N1CCCSCC1
InChIInChI=1S/C10H22N2OS/c1-11-8-10(9-13-2)12-4-3-6-14-7-5-12/h10-11H,3-9H2,1-2H3
InChIKeyOBDFYVZRMPSMQZ-UHFFFAOYSA-N
MW218.37 g/mol
LogP0.66
Rot. Bonds5

About 3-methoxy-N-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine

3-methoxy-N-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine (PubChem CID 103225065) has the molecular formula C10H22N2OS and a molecular weight of 218.37 g/mol. Its IUPAC name is 3-methoxy-N-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine.

Molecular Properties

Compound Name3-methoxy-N-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine
PubChem CID103225065
Molecular FormulaC10H22N2OS
Molecular Weight218.37 g/mol
Exact Mass218.15
IUPAC Name3-methoxy-N-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine
SMILESCNCC(COC)N1CCCSCC1
InChIInChI=1S/C10H22N2OS/c1-11-8-10(9-13-2)12-4-3-6-14-7-5-12/h10-11H,3-9H2,1-2H3
InChIKeyOBDFYVZRMPSMQZ-UHFFFAOYSA-N
XLogP0.66
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-Dithiepan-6-yl(2-morpholin-4-ylbutyl)amine
CID 56707068
2-N-(2-methoxyethyl)-2-N-(3-methoxypropyl)-4-methylsulfanylbutane-1,2-diamine
CID 54985716
2-N-(2-methoxyethyl)-4-methylsulfanyl-2-N-pentan-3-ylbutane-1,2-diamine
CID 55004353
2-N-(2-methoxyethyl)-2-N-(1-methoxypropan-2-yl)-4-methylsulfanylbutane-1,2-diamine
CID 55005511
3-propan-2-yloxy-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine
CID 55089131
2-N,2-N-bis(2-methoxyethyl)-4-methylsulfanylbutane-1,2-diamine
CID 60709847
2-N-(2-methoxyethyl)-2-N-methyl-4-methylsulfanylbutane-1,2-diamine
CID 61427515
2-N-ethyl-2-N-(2-methoxyethyl)-4-methylsulfanylbutane-1,2-diamine
CID 61444381
2-N-(1-methoxypropan-2-yl)-2-N-methyl-4-methylsulfanylbutane-1,2-diamine
CID 61453135
2-N-butan-2-yl-2-N-(2-methoxyethyl)-4-methylsulfanylbutane-1,2-diamine
CID 61589939
2-N-ethyl-2-N-(1-methoxypropan-2-yl)-4-methylsulfanylbutane-1,2-diamine
CID 61603450
4-Methoxy-1-(1,4-thiazepan-4-yl)butan-2-amine
CID 62476125

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine?
The IUPAC name of 3-methoxy-N-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine (CID 103225065) is 3-methoxy-N-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine.
What is the SMILES notation for 3-methoxy-N-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine?
The canonical SMILES for 3-methoxy-N-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine is CNCC(COC)N1CCCSCC1.
What is the InChIKey of 3-methoxy-N-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine?
The InChIKey is OBDFYVZRMPSMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2OS/c1-11-8-10(9-13-2)12-4-3-6-14-7-5-12/h10-11H,3-9H2,1-2H3.
What are the key properties of 3-methoxy-N-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine?
3-methoxy-N-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine has a molecular weight of 218.37 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine is sourced from PubChem (CID 103225065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).