N-(2-methylpropyl)-N-(4-nitrophenyl)sulfanylpentan-3-amine

C15H24N2O2S — CID 142401974

IUPACN-(2-methylpropyl)-N-(4-nitrophenyl)sulfanylpentan-3-amine
SMILESCCC(CC)N(CC(C)C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H24N2O2S/c1-5-13(6-2)16(11-12(3)4)20-15-9-7-14(8-10-15)17(18)19/h7-10,12-13H,5-6,11H2,1-4H3
InChIKeyJVLQPTHJNDAWBJ-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.75
Rot. Bonds8

About N-(2-methylpropyl)-N-(4-nitrophenyl)sulfanylpentan-3-amine

N-(2-methylpropyl)-N-(4-nitrophenyl)sulfanylpentan-3-amine (PubChem CID 142401974) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-(4-nitrophenyl)sulfanylpentan-3-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-(4-nitrophenyl)sulfanylpentan-3-amine
PubChem CID142401974
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC NameN-(2-methylpropyl)-N-(4-nitrophenyl)sulfanylpentan-3-amine
SMILESCCC(CC)N(CC(C)C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H24N2O2S/c1-5-13(6-2)16(11-12(3)4)20-15-9-7-14(8-10-15)17(18)19/h7-10,12-13H,5-6,11H2,1-4H3
InChIKeyJVLQPTHJNDAWBJ-UHFFFAOYSA-N
XLogP4.75
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.75
H-Bond Donors ≤ 50
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-methylpropyl)-N-(4-nitrophenyl)sulfanylpentan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl) thiohypochlorite;propane
CID 144684047
1-nitro-4-(propan-2-yldisulfanyl)benzene
CID 25001881
N-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 142401985
N-(2-methylpropyl)-N-[4-(4-nitrophenyl)phenyl]nitramide
CID 135083410
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
N-ethyl-4-nitro-N-pentan-3-ylbenzamide
CID 54020030
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
N-benzyl-N-[(2S)-1-hydroxybutan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 75477336
3-(4-nitrophenyl)sulfanylpentanoic acid
CID 63098950
N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide
CID 844902
1-butylsulfanyl-4-nitrobenzene
CID 12617397

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-(4-nitrophenyl)sulfanylpentan-3-amine?
The IUPAC name of N-(2-methylpropyl)-N-(4-nitrophenyl)sulfanylpentan-3-amine (CID 142401974) is N-(2-methylpropyl)-N-(4-nitrophenyl)sulfanylpentan-3-amine.
What is the SMILES notation for N-(2-methylpropyl)-N-(4-nitrophenyl)sulfanylpentan-3-amine?
The canonical SMILES for N-(2-methylpropyl)-N-(4-nitrophenyl)sulfanylpentan-3-amine is CCC(CC)N(CC(C)C)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-methylpropyl)-N-(4-nitrophenyl)sulfanylpentan-3-amine?
The InChIKey is JVLQPTHJNDAWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-5-13(6-2)16(11-12(3)4)20-15-9-7-14(8-10-15)17(18)19/h7-10,12-13H,5-6,11H2,1-4H3.
What are the key properties of N-(2-methylpropyl)-N-(4-nitrophenyl)sulfanylpentan-3-amine?
N-(2-methylpropyl)-N-(4-nitrophenyl)sulfanylpentan-3-amine has a molecular weight of 296.44 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-(4-nitrophenyl)sulfanylpentan-3-amine is sourced from PubChem (CID 142401974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).