3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine

C13H20N2O2 — CID 61463702

IUPAC3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine
SMILESCCC(C)C(C)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O2/c1-4-10(2)11(3)14-9-12-6-5-7-13(8-12)15(16)17/h5-8,10-11,14H,4,9H2,1-3H3
InChIKeyWFACXTBYYSMDAR-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.12
Rot. Bonds6

About 3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine

3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine (PubChem CID 61463702) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine.

Molecular Properties

Compound Name3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine
PubChem CID61463702
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine
SMILESCCC(C)C(C)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O2/c1-4-10(2)11(3)14-9-12-6-5-7-13(8-12)15(16)17/h5-8,10-11,14H,4,9H2,1-3H3
InChIKeyWFACXTBYYSMDAR-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
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

(2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 872134
N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 43179524
2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine
CID 103389797
1-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 115639772
1-ethylsulfanyl-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 115660699
N-methyl-2-[(3-nitrophenyl)methylamino]propanamide
CID 61057620
1-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 43234886
N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine
CID 66223705
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
(2R,3R)-N-benzyl-3-methylpentan-2-amine
CID 28611865
(2S,3S)-N-benzyl-3-methylpentan-2-amine
CID 28611874
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine?
The IUPAC name of 3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine (CID 61463702) is 3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine.
What is the SMILES notation for 3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine?
The canonical SMILES for 3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine is CCC(C)C(C)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine?
The InChIKey is WFACXTBYYSMDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-4-10(2)11(3)14-9-12-6-5-7-13(8-12)15(16)17/h5-8,10-11,14H,4,9H2,1-3H3.
What are the key properties of 3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine?
3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine has a molecular weight of 236.31 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine is sourced from PubChem (CID 61463702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).