N,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine

C13H20N2O2 — CID 63561349

IUPACN,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine
SMILESCCC(NC)C(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O2/c1-4-12(14-3)10(2)9-11-7-5-6-8-13(11)15(16)17/h5-8,10,12,14H,4,9H2,1-3H3
InChIKeyGXSMCRAWSIZSRY-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.77
Rot. Bonds6

About N,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine

N,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine (PubChem CID 63561349) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is N,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine.

Molecular Properties

Compound NameN,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine
PubChem CID63561349
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC NameN,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine
SMILESCCC(NC)C(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O2/c1-4-12(14-3)10(2)9-11-7-5-6-8-13(11)15(16)17/h5-8,10,12,14H,4,9H2,1-3H3
InChIKeyGXSMCRAWSIZSRY-UHFFFAOYSA-N
XLogP2.77
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.77
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

1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 107350063
1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 79580923
N-methyl-1-(2-nitrophenyl)-3-propylhexan-2-amine
CID 82987313
1-(2-chloro-6-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 63745481
N,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine
CID 54891644
N,5-dimethyl-1-(2-nitrophenyl)hexan-2-amine
CID 61078044
N-ethyl-3-methyl-1-(2-nitrophenyl)hexan-2-amine
CID 61064607
N-methyl-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride
CID 12915154
N-methyl-2-(2-nitrophenyl)sulfinylpentan-3-amine
CID 64653936
1-(3-chloro-2-methylpentyl)-2-methyl-3-nitrobenzene
CID 63559935
N-methyl-1-(4-methylsulfanylphenyl)-2-(2-nitrophenyl)ethanamine
CID 79213455
4-ethoxy-N-methyl-1-(2-nitrophenyl)butan-2-amine
CID 61078393

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine?
The IUPAC name of N,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine (CID 63561349) is N,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine.
What is the SMILES notation for N,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine?
The canonical SMILES for N,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine is CCC(NC)C(C)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine?
The InChIKey is GXSMCRAWSIZSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-4-12(14-3)10(2)9-11-7-5-6-8-13(11)15(16)17/h5-8,10,12,14H,4,9H2,1-3H3.
What are the key properties of N,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine?
N,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine has a molecular weight of 236.31 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine is sourced from PubChem (CID 63561349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).