N-methyl-1-(2-nitrophenyl)-3-propylhexan-2-amine

C16H26N2O2 — CID 82987313

IUPACN-methyl-1-(2-nitrophenyl)-3-propylhexan-2-amine
SMILESCCCC(CCC)C(Cc1ccccc1[N+](=O)[O-])NC
InChIInChI=1S/C16H26N2O2/c1-4-8-13(9-5-2)15(17-3)12-14-10-6-7-11-16(14)18(19)20/h6-7,10-11,13,15,17H,4-5,8-9,12H2,1-3H3
InChIKeyCCYGHYKLUXJGJF-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.94
Rot. Bonds9

About N-methyl-1-(2-nitrophenyl)-3-propylhexan-2-amine

N-methyl-1-(2-nitrophenyl)-3-propylhexan-2-amine (PubChem CID 82987313) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is N-methyl-1-(2-nitrophenyl)-3-propylhexan-2-amine.

Molecular Properties

Compound NameN-methyl-1-(2-nitrophenyl)-3-propylhexan-2-amine
PubChem CID82987313
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC NameN-methyl-1-(2-nitrophenyl)-3-propylhexan-2-amine
SMILESCCCC(CCC)C(Cc1ccccc1[N+](=O)[O-])NC
InChIInChI=1S/C16H26N2O2/c1-4-8-13(9-5-2)15(17-3)12-14-10-6-7-11-16(14)18(19)20/h6-7,10-11,13,15,17H,4-5,8-9,12H2,1-3H3
InChIKeyCCYGHYKLUXJGJF-UHFFFAOYSA-N
XLogP3.94
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine
CID 63561349
N-ethyl-3-methyl-1-(2-nitrophenyl)hexan-2-amine
CID 61064607
N,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine
CID 54891644
N,5-dimethyl-1-(2-nitrophenyl)hexan-2-amine
CID 61078044
4-ethoxy-N-methyl-1-(2-nitrophenyl)butan-2-amine
CID 61078393
N-methyl-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride
CID 12915154
1-(2-methylheptyl)-2-nitrobenzene
CID 170184203
1-(2-nitrophenyl)nonan-2-amine
CID 61078660
2-(2-nitrophenyl)-N-[(2R)-pentan-2-yl]acetamide
CID 874422
1-(2-bromodecyl)-2-nitrobenzene
CID 65428547
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-nitrophenyl)-3-propylhexan-2-amine?
The IUPAC name of N-methyl-1-(2-nitrophenyl)-3-propylhexan-2-amine (CID 82987313) is N-methyl-1-(2-nitrophenyl)-3-propylhexan-2-amine.
What is the SMILES notation for N-methyl-1-(2-nitrophenyl)-3-propylhexan-2-amine?
The canonical SMILES for N-methyl-1-(2-nitrophenyl)-3-propylhexan-2-amine is CCCC(CCC)C(Cc1ccccc1[N+](=O)[O-])NC.
What is the InChIKey of N-methyl-1-(2-nitrophenyl)-3-propylhexan-2-amine?
The InChIKey is CCYGHYKLUXJGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-8-13(9-5-2)15(17-3)12-14-10-6-7-11-16(14)18(19)20/h6-7,10-11,13,15,17H,4-5,8-9,12H2,1-3H3.
What are the key properties of N-methyl-1-(2-nitrophenyl)-3-propylhexan-2-amine?
N-methyl-1-(2-nitrophenyl)-3-propylhexan-2-amine has a molecular weight of 278.40 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-nitrophenyl)-3-propylhexan-2-amine is sourced from PubChem (CID 82987313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).