5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine

C13H20N2O2S — CID 104923073

IUPAC5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine
SMILESCSCCCCCNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O2S/c1-18-10-4-2-3-9-14-11-12-5-7-13(8-6-12)15(16)17/h5-8,14H,2-4,9-11H2,1H3
InChIKeyQRWHPFMPWRCBRP-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.22
Rot. Bonds9

About 5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine

5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine (PubChem CID 104923073) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine.

Molecular Properties

Compound Name5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine
PubChem CID104923073
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine
SMILESCSCCCCCNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O2S/c1-18-10-4-2-3-9-14-11-12-5-7-13(8-6-12)15(16)17/h5-8,14H,2-4,9-11H2,1H3
InChIKeyQRWHPFMPWRCBRP-UHFFFAOYSA-N
XLogP3.22
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923086
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 113487501
[4-[(6-methylsulfanylhexylamino)methyl]phenyl]methanol
CID 114125587
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine
CID 114126756
3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649131
4-[(4-nitrophenyl)methylamino]butanamide
CID 60865200
N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 4721334
4-[(4-methylsulfanylbutylamino)methyl]benzamide
CID 113239088
2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol
CID 103859631
N-[(4-nitrophenyl)methyl]but-3-yn-1-amine
CID 63656454
2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 115757471

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine?
The IUPAC name of 5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine (CID 104923073) is 5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine.
What is the SMILES notation for 5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine?
The canonical SMILES for 5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine is CSCCCCCNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine?
The InChIKey is QRWHPFMPWRCBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-18-10-4-2-3-9-14-11-12-5-7-13(8-6-12)15(16)17/h5-8,14H,2-4,9-11H2,1H3.
What are the key properties of 5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine?
5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine has a molecular weight of 268.38 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine is sourced from PubChem (CID 104923073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).