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

C12H18N2O3S — CID 103649131

IUPAC3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
SMILESO=[N+]([O-])c1ccc(CNCCSCCCO)cc1
InChIInChI=1S/C12H18N2O3S/c15-7-1-8-18-9-6-13-10-11-2-4-12(5-3-11)14(16)17/h2-5,13,15H,1,6-10H2
InChIKeyNFJJEAUMYZAMJB-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.80
Rot. Bonds9

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

3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol (PubChem CID 103649131) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
PubChem CID103649131
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
SMILESO=[N+]([O-])c1ccc(CNCCSCCCO)cc1
InChIInChI=1S/C12H18N2O3S/c15-7-1-8-18-9-6-13-10-11-2-4-12(5-3-11)14(16)17/h2-5,13,15H,1,6-10H2
InChIKeyNFJJEAUMYZAMJB-UHFFFAOYSA-N
XLogP1.80
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647770
3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649185
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine
CID 104923073
4-[(4-nitrophenyl)methylamino]butanamide
CID 60865200
2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol
CID 103859631
3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 106310121
3-[2-[(5-fluoro-2-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 106310077
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide
CID 103767451
N-[(4-nitrophenyl)methyl]but-3-yn-1-amine
CID 63656454
5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol
CID 62229014
3-[2-[(3,4-dichlorophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649163

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol (CID 103649131) is 3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol is O=[N+]([O-])c1ccc(CNCCSCCCO)cc1.
What is the InChIKey of 3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol?
The InChIKey is NFJJEAUMYZAMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c15-7-1-8-18-9-6-13-10-11-2-4-12(5-3-11)14(16)17/h2-5,13,15H,1,6-10H2.
What are the key properties of 3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol?
3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol has a molecular weight of 270.35 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 103649131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).