N-ethyl-4-(4-nitrophenyl)sulfanylpentan-2-amine

C13H20N2O2S — CID 64703619

IUPACN-ethyl-4-(4-nitrophenyl)sulfanylpentan-2-amine
SMILESCCNC(C)CC(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O2S/c1-4-14-10(2)9-11(3)18-13-7-5-12(6-8-13)15(16)17/h5-8,10-11,14H,4,9H2,1-3H3
InChIKeyLIIVLEVYMUJPNP-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.46
Rot. Bonds7

About N-ethyl-4-(4-nitrophenyl)sulfanylpentan-2-amine

N-ethyl-4-(4-nitrophenyl)sulfanylpentan-2-amine (PubChem CID 64703619) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is N-ethyl-4-(4-nitrophenyl)sulfanylpentan-2-amine.

Molecular Properties

Compound NameN-ethyl-4-(4-nitrophenyl)sulfanylpentan-2-amine
PubChem CID64703619
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC NameN-ethyl-4-(4-nitrophenyl)sulfanylpentan-2-amine
SMILESCCNC(C)CC(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O2S/c1-4-14-10(2)9-11(3)18-13-7-5-12(6-8-13)15(16)17/h5-8,10-11,14H,4,9H2,1-3H3
InChIKeyLIIVLEVYMUJPNP-UHFFFAOYSA-N
XLogP3.46
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3,3-dimethyl-1-(4-nitrophenyl)sulfanylbutan-2-amine
CID 64611370
N-ethyl-1-[5-(4-nitrophenyl)sulfanyl-2-pyridinyl]ethanamine
CID 83111048
3-(4-nitrophenyl)sulfanylpentanoic acid
CID 63098950
methyl 2-amino-2-methyl-4-(4-nitrophenyl)sulfanylpentanoate
CID 64709244
1-(dichloromethylsulfanyl)-4-nitrobenzene
CID 21224746
1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate
CID 15441022
5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine
CID 64611747
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
N-ethyl-4-methyl-1-(4-nitrophenyl)hexan-2-amine
CID 114875092
(4-nitrophenyl) thiohypochlorite;propane
CID 144684047
1-cyclopentyl-N-ethyl-2-(4-nitrophenyl)sulfanylethanamine
CID 104755038
N-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine
CID 63808522

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-nitrophenyl)sulfanylpentan-2-amine?
The IUPAC name of N-ethyl-4-(4-nitrophenyl)sulfanylpentan-2-amine (CID 64703619) is N-ethyl-4-(4-nitrophenyl)sulfanylpentan-2-amine.
What is the SMILES notation for N-ethyl-4-(4-nitrophenyl)sulfanylpentan-2-amine?
The canonical SMILES for N-ethyl-4-(4-nitrophenyl)sulfanylpentan-2-amine is CCNC(C)CC(C)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-ethyl-4-(4-nitrophenyl)sulfanylpentan-2-amine?
The InChIKey is LIIVLEVYMUJPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-4-14-10(2)9-11(3)18-13-7-5-12(6-8-13)15(16)17/h5-8,10-11,14H,4,9H2,1-3H3.
What are the key properties of N-ethyl-4-(4-nitrophenyl)sulfanylpentan-2-amine?
N-ethyl-4-(4-nitrophenyl)sulfanylpentan-2-amine has a molecular weight of 268.38 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-nitrophenyl)sulfanylpentan-2-amine is sourced from PubChem (CID 64703619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).