2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methoxypropyl)propan-1-amine

C14H20N2O2S — CID 62578737

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methoxypropyl)propan-1-amine
SMILESCOCCCNCC(C)Sc1nc2ccccc2o1
InChIInChI=1S/C14H20N2O2S/c1-11(10-15-8-5-9-17-2)19-14-16-12-6-3-4-7-13(12)18-14/h3-4,6-7,11,15H,5,8-10H2,1-2H3
InChIKeyUJHBPNXWKSXCSH-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.93
Rot. Bonds8

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methoxypropyl)propan-1-amine

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methoxypropyl)propan-1-amine (PubChem CID 62578737) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methoxypropyl)propan-1-amine.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methoxypropyl)propan-1-amine
PubChem CID62578737
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methoxypropyl)propan-1-amine
SMILESCOCCCNCC(C)Sc1nc2ccccc2o1
InChIInChI=1S/C14H20N2O2S/c1-11(10-15-8-5-9-17-2)19-14-16-12-6-3-4-7-13(12)18-14/h3-4,6-7,11,15H,5,8-10H2,1-2H3
InChIKeyUJHBPNXWKSXCSH-UHFFFAOYSA-N
XLogP2.93
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(3-methoxypropyl)propan-1-amine
CID 106926006
3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine
CID 60915392
4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpentan-2-amine
CID 64702681
N-(3-methoxypropyl)-2-(3-methylphenyl)sulfanylpropan-1-amine
CID 55091998
2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine
CID 62578943
3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
CID 61386489
3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide
CID 54945094
2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide
CID 64709546
3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
CID 79033827
1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol
CID 5333015
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyethyl)benzamide
CID 7999021

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methoxypropyl)propan-1-amine?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methoxypropyl)propan-1-amine (CID 62578737) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methoxypropyl)propan-1-amine.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methoxypropyl)propan-1-amine?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methoxypropyl)propan-1-amine is COCCCNCC(C)Sc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methoxypropyl)propan-1-amine?
The InChIKey is UJHBPNXWKSXCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-11(10-15-8-5-9-17-2)19-14-16-12-6-3-4-7-13(12)18-14/h3-4,6-7,11,15H,5,8-10H2,1-2H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methoxypropyl)propan-1-amine?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methoxypropyl)propan-1-amine has a molecular weight of 280.39 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methoxypropyl)propan-1-amine is sourced from PubChem (CID 62578737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).