4-[4-(thietan-3-yloxy)phenyl]butan-1-amine

C13H19NOS — CID 117347849

IUPAC4-[4-(thietan-3-yloxy)phenyl]butan-1-amine
SMILESNCCCCc1ccc(OC2CSC2)cc1
InChIInChI=1S/C13H19NOS/c14-8-2-1-3-11-4-6-12(7-5-11)15-13-9-16-10-13/h4-7,13H,1-3,8-10,14H2
InChIKeyKSCREBINZBLXNK-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.46
Rot. Bonds6

About 4-[4-(thietan-3-yloxy)phenyl]butan-1-amine

4-[4-(thietan-3-yloxy)phenyl]butan-1-amine (PubChem CID 117347849) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 4-[4-(thietan-3-yloxy)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(thietan-3-yloxy)phenyl]butan-1-amine
PubChem CID117347849
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name4-[4-(thietan-3-yloxy)phenyl]butan-1-amine
SMILESNCCCCc1ccc(OC2CSC2)cc1
InChIInChI=1S/C13H19NOS/c14-8-2-1-3-11-4-6-12(7-5-11)15-13-9-16-10-13/h4-7,13H,1-3,8-10,14H2
InChIKeyKSCREBINZBLXNK-UHFFFAOYSA-N
XLogP2.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.46
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

4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
5-(4-methoxyphenyl)pentan-1-amine
CID 11507342
10-(4-methoxyphenyl)decan-1-amine
CID 70566558
4-(4-methoxyphenyl)butan-1-amine;hydrochloride
CID 22715047
5-(4-propan-2-yloxyphenyl)pentan-1-amine
CID 54244328
4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine
CID 117460472
3-[4-(1-methylazepan-4-yl)oxyphenyl]propan-1-amine
CID 117095267
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
4-[4-(thian-3-yloxy)phenyl]butanoic acid
CID 117450374
6-(4-propylphenyl)hexan-1-amine
CID 65300510
6-(4-fluorophenyl)hexan-1-amine
CID 18470415
10-(4-bromophenyl)decan-1-amine
CID 70564089

Frequently Asked Questions

What is the IUPAC name of 4-[4-(thietan-3-yloxy)phenyl]butan-1-amine?
The IUPAC name of 4-[4-(thietan-3-yloxy)phenyl]butan-1-amine (CID 117347849) is 4-[4-(thietan-3-yloxy)phenyl]butan-1-amine.
What is the SMILES notation for 4-[4-(thietan-3-yloxy)phenyl]butan-1-amine?
The canonical SMILES for 4-[4-(thietan-3-yloxy)phenyl]butan-1-amine is NCCCCc1ccc(OC2CSC2)cc1.
What is the InChIKey of 4-[4-(thietan-3-yloxy)phenyl]butan-1-amine?
The InChIKey is KSCREBINZBLXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c14-8-2-1-3-11-4-6-12(7-5-11)15-13-9-16-10-13/h4-7,13H,1-3,8-10,14H2.
What are the key properties of 4-[4-(thietan-3-yloxy)phenyl]butan-1-amine?
4-[4-(thietan-3-yloxy)phenyl]butan-1-amine has a molecular weight of 237.37 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(thietan-3-yloxy)phenyl]butan-1-amine is sourced from PubChem (CID 117347849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).