N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]propan-1-amine

C15H30N2OS — CID 62390827

IUPACN-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]propan-1-amine
SMILESCCCNCC1(CN2CCCSCC2)CCOCC1
InChIInChI=1S/C15H30N2OS/c1-2-6-16-13-15(4-9-18-10-5-15)14-17-7-3-11-19-12-8-17/h16H,2-14H2,1H3
InChIKeyILCJWGWFFPAVPL-UHFFFAOYSA-N
MW286.48 g/mol
LogP2.22
Rot. Bonds6

About N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]propan-1-amine

N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]propan-1-amine (PubChem CID 62390827) has the molecular formula C15H30N2OS and a molecular weight of 286.48 g/mol. Its IUPAC name is N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]propan-1-amine
PubChem CID62390827
Molecular FormulaC15H30N2OS
Molecular Weight286.48 g/mol
Exact Mass286.21
IUPAC NameN-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]propan-1-amine
SMILESCCCNCC1(CN2CCCSCC2)CCOCC1
InChIInChI=1S/C15H30N2OS/c1-2-6-16-13-15(4-9-18-10-5-15)14-17-7-3-11-19-12-8-17/h16H,2-14H2,1H3
InChIKeyILCJWGWFFPAVPL-UHFFFAOYSA-N
XLogP2.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.48
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]propan-1-amine (CID 62390827) is N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]propan-1-amine is CCCNCC1(CN2CCCSCC2)CCOCC1.
What is the InChIKey of N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]propan-1-amine?
The InChIKey is ILCJWGWFFPAVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2OS/c1-2-6-16-13-15(4-9-18-10-5-15)14-17-7-3-11-19-12-8-17/h16H,2-14H2,1H3.
What are the key properties of N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]propan-1-amine?
N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]propan-1-amine has a molecular weight of 286.48 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 62390827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).