4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride

C16H20ClNOS — CID 71388517

IUPAC4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride
SMILESCl.NCCCCOc1ccccc1Sc1ccccc1
InChIInChI=1S/C16H19NOS.ClH/c17-12-6-7-13-18-15-10-4-5-11-16(15)19-14-8-2-1-3-9-14;/h1-5,8-11H,6-7,12-13,17H2;1H
InChIKeyRFLLULNSRHPCTD-UHFFFAOYSA-N
MW309.86 g/mol
LogP4.38
Rot. Bonds7

About 4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride

4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride (PubChem CID 71388517) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is 4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride
PubChem CID71388517
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC Name4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride
SMILESCl.NCCCCOc1ccccc1Sc1ccccc1
InChIInChI=1S/C16H19NOS.ClH/c17-12-6-7-13-18-15-10-4-5-11-16(15)19-14-8-2-1-3-9-14;/h1-5,8-11H,6-7,12-13,17H2;1H
InChIKeyRFLLULNSRHPCTD-UHFFFAOYSA-N
XLogP4.38
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 54.38
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-(2-phenylphenoxy)butan-1-amine;hydrochloride
CID 3046513
4-(2-phenylmethoxyphenoxy)butan-1-amine;hydrochloride
CID 164512461
6-(2-ethoxyphenoxy)hexan-1-amine;hydrochloride
CID 164512453
4-(2-propan-2-yloxyphenoxy)butan-1-amine
CID 164512443
4-(2-ethoxyphenyl)sulfanylaniline
CID 70586247
N-methyl-N-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride
CID 3063330
5-phenylsulfanylpentan-1-amine
CID 15227684
2-[2-(2-aminoethoxy)phenoxy]ethanamine
CID 2054448
4-(2,4-difluorophenoxy)butan-1-amine;hydrochloride
CID 86262593
4-[2-[3-(diethylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine
CID 21451705
1-[2-(8-aminooctoxy)phenyl]ethanone
CID 142412134
11-(2-nitrophenoxy)undecan-1-amine
CID 25180908

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride?
The IUPAC name of 4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride (CID 71388517) is 4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride.
What is the SMILES notation for 4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride?
The canonical SMILES for 4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride is Cl.NCCCCOc1ccccc1Sc1ccccc1.
What is the InChIKey of 4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride?
The InChIKey is RFLLULNSRHPCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS.ClH/c17-12-6-7-13-18-15-10-4-5-11-16(15)19-14-8-2-1-3-9-14;/h1-5,8-11H,6-7,12-13,17H2;1H.
What are the key properties of 4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride?
4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride has a molecular weight of 309.86 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride is sourced from PubChem (CID 71388517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).