3-phenoxy-N-(thian-2-ylmethyl)propan-1-amine

C15H23NOS — CID 80600624

IUPAC3-phenoxy-N-(thian-2-ylmethyl)propan-1-amine
SMILESc1ccc(OCCCNCC2CCCCS2)cc1
InChIInChI=1S/C15H23NOS/c1-2-7-14(8-3-1)17-11-6-10-16-13-15-9-4-5-12-18-15/h1-3,7-8,15-16H,4-6,9-13H2
InChIKeyKZZNHFZIBZKFCN-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.33
Rot. Bonds7

About 3-phenoxy-N-(thian-2-ylmethyl)propan-1-amine

3-phenoxy-N-(thian-2-ylmethyl)propan-1-amine (PubChem CID 80600624) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 3-phenoxy-N-(thian-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-phenoxy-N-(thian-2-ylmethyl)propan-1-amine
PubChem CID80600624
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name3-phenoxy-N-(thian-2-ylmethyl)propan-1-amine
SMILESc1ccc(OCCCNCC2CCCCS2)cc1
InChIInChI=1S/C15H23NOS/c1-2-7-14(8-3-1)17-11-6-10-16-13-15-9-4-5-12-18-15/h1-3,7-8,15-16H,4-6,9-13H2
InChIKeyKZZNHFZIBZKFCN-UHFFFAOYSA-N
XLogP3.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorocyclohexyl)methyl]-3-phenoxypropan-1-amine
CID 65024952
3-phenoxy-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106638318
N-(3-phenoxypropyl)cyclohexanamine
CID 60683732
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
N-(oxan-3-ylmethyl)-3-phenoxypropan-1-amine
CID 62935741
N-(thian-2-ylmethyl)hexan-1-amine
CID 80600552
5-(thian-2-ylmethylamino)pentanoic acid
CID 103257954
N-[(3-chlorocyclobutyl)methyl]-3-phenoxypropan-1-amine
CID 66005855
1-cyclopropyl-2-(3-phenoxypropylamino)ethanol
CID 55172175
N-[(3-chlorocyclohexyl)methyl]-2-phenoxyethanamine
CID 114146369
1,1-diphenyl-N-(thian-2-ylmethyl)methanamine
CID 80594842
N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600662

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-N-(thian-2-ylmethyl)propan-1-amine?
The IUPAC name of 3-phenoxy-N-(thian-2-ylmethyl)propan-1-amine (CID 80600624) is 3-phenoxy-N-(thian-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-phenoxy-N-(thian-2-ylmethyl)propan-1-amine?
The canonical SMILES for 3-phenoxy-N-(thian-2-ylmethyl)propan-1-amine is c1ccc(OCCCNCC2CCCCS2)cc1.
What is the InChIKey of 3-phenoxy-N-(thian-2-ylmethyl)propan-1-amine?
The InChIKey is KZZNHFZIBZKFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-2-7-14(8-3-1)17-11-6-10-16-13-15-9-4-5-12-18-15/h1-3,7-8,15-16H,4-6,9-13H2.
What are the key properties of 3-phenoxy-N-(thian-2-ylmethyl)propan-1-amine?
3-phenoxy-N-(thian-2-ylmethyl)propan-1-amine has a molecular weight of 265.42 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-N-(thian-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 80600624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).