3-(2-nitrophenyl)sulfanyl-N-propylheptan-4-amine

C16H26N2O2S — CID 64612360

IUPAC3-(2-nitrophenyl)sulfanyl-N-propylheptan-4-amine
SMILESCCCNC(CCC)C(CC)Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H26N2O2S/c1-4-9-13(17-12-5-2)15(6-3)21-16-11-8-7-10-14(16)18(19)20/h7-8,10-11,13,15,17H,4-6,9,12H2,1-3H3
InChIKeyGERVUZRBXNCHGQ-UHFFFAOYSA-N
MW310.46 g/mol
LogP4.63
Rot. Bonds10

About 3-(2-nitrophenyl)sulfanyl-N-propylheptan-4-amine

3-(2-nitrophenyl)sulfanyl-N-propylheptan-4-amine (PubChem CID 64612360) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 3-(2-nitrophenyl)sulfanyl-N-propylheptan-4-amine.

Molecular Properties

Compound Name3-(2-nitrophenyl)sulfanyl-N-propylheptan-4-amine
PubChem CID64612360
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name3-(2-nitrophenyl)sulfanyl-N-propylheptan-4-amine
SMILESCCCNC(CCC)C(CC)Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H26N2O2S/c1-4-9-13(17-12-5-2)15(6-3)21-16-11-8-7-10-14(16)18(19)20/h7-8,10-11,13,15,17H,4-6,9,12H2,1-3H3
InChIKeyGERVUZRBXNCHGQ-UHFFFAOYSA-N
XLogP4.63
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.63
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

3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine
CID 64612361
1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine
CID 64610735
3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine
CID 64610553
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907
3-(2-nitrophenyl)-N-propylpentan-2-amine
CID 63200441
2-(3-nitro-2-pyridinyl)-N-propylpentan-3-amine
CID 63562255
1-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64653540
1-butylsulfanyl-2-nitrobenzene
CID 12646349
1-(difluoromethylsulfanyl)-2-nitrobenzene
CID 131851739
1-(butan-2-yldisulfanyl)-2-nitrobenzene
CID 24997136
N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64611977
3-(2-methylphenyl)sulfinyl-N-propylheptan-4-amine
CID 64655566

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)sulfanyl-N-propylheptan-4-amine?
The IUPAC name of 3-(2-nitrophenyl)sulfanyl-N-propylheptan-4-amine (CID 64612360) is 3-(2-nitrophenyl)sulfanyl-N-propylheptan-4-amine.
What is the SMILES notation for 3-(2-nitrophenyl)sulfanyl-N-propylheptan-4-amine?
The canonical SMILES for 3-(2-nitrophenyl)sulfanyl-N-propylheptan-4-amine is CCCNC(CCC)C(CC)Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-nitrophenyl)sulfanyl-N-propylheptan-4-amine?
The InChIKey is GERVUZRBXNCHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-4-9-13(17-12-5-2)15(6-3)21-16-11-8-7-10-14(16)18(19)20/h7-8,10-11,13,15,17H,4-6,9,12H2,1-3H3.
What are the key properties of 3-(2-nitrophenyl)sulfanyl-N-propylheptan-4-amine?
3-(2-nitrophenyl)sulfanyl-N-propylheptan-4-amine has a molecular weight of 310.46 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)sulfanyl-N-propylheptan-4-amine is sourced from PubChem (CID 64612360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).