3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol

C14H23NOS — CID 103649185

IUPAC3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol
SMILESCCc1ccc(CNCCSCCCO)cc1
InChIInChI=1S/C14H23NOS/c1-2-13-4-6-14(7-5-13)12-15-8-11-17-10-3-9-16/h4-7,15-16H,2-3,8-12H2,1H3
InChIKeyRDPSSXCZTCABSU-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.45
Rot. Bonds9

About 3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol

3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol (PubChem CID 103649185) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol
PubChem CID103649185
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol
SMILESCCc1ccc(CNCCSCCCO)cc1
InChIInChI=1S/C14H23NOS/c1-2-13-4-6-14(7-5-13)12-15-8-11-17-10-3-9-16/h4-7,15-16H,2-3,8-12H2,1H3
InChIKeyRDPSSXCZTCABSU-UHFFFAOYSA-N
XLogP2.45
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
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-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzonitrile
CID 111104955
3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649131
3-[2-[(3,4-dichlorophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649163
N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615239
3-[2-[(3,5-dichlorophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649025
3-[2-(furan-3-ylmethylamino)ethylsulfanyl]propan-1-ol;hydrochloride
CID 115616098
N-[(4-ethylphenyl)methyl]propan-1-amine
CID 4716655
2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol
CID 103649053
3-[2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethylsulfanyl]propan-1-ol;hydrochloride
CID 115616096
3-[(4-propylphenyl)methylamino]propan-1-ol
CID 94681283
3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine
CID 60663290
N-[(4-ethylphenyl)methyl]pentan-1-amine;hydrochloride
CID 17291031

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol (CID 103649185) is 3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol is CCc1ccc(CNCCSCCCO)cc1.
What is the InChIKey of 3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol?
The InChIKey is RDPSSXCZTCABSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-2-13-4-6-14(7-5-13)12-15-8-11-17-10-3-9-16/h4-7,15-16H,2-3,8-12H2,1H3.
What are the key properties of 3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol?
3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol has a molecular weight of 253.41 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 103649185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).