N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-1-amine

C13H20N2O3 — CID 62548321

IUPACN-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-1-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CCNCC(C)C
InChIInChI=1S/C13H20N2O3/c1-10(2)9-14-7-6-11-8-12(15(16)17)4-5-13(11)18-3/h4-5,8,10,14H,6-7,9H2,1-3H3
InChIKeyQVYSLTQILFLBRA-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.39
Rot. Bonds7

About N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-1-amine

N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-1-amine (PubChem CID 62548321) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-1-amine
PubChem CID62548321
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-1-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CCNCC(C)C
InChIInChI=1S/C13H20N2O3/c1-10(2)9-14-7-6-11-8-12(15(16)17)4-5-13(11)18-3/h4-5,8,10,14H,6-7,9H2,1-3H3
InChIKeyQVYSLTQILFLBRA-UHFFFAOYSA-N
XLogP2.39
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-2-(2-methoxy-5-nitrophenyl)ethanamine
CID 62550623
N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-2-amine
CID 62548144
N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 55085491
2-methoxy-N-(2-methylpropyl)-5-nitroaniline
CID 43717753
1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82714383
1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene
CID 91621448
2-methoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082616
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
CID 43393003
N-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine
CID 60677362
2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile
CID 55148560
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-1-amine (CID 62548321) is N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-1-amine is COc1ccc([N+](=O)[O-])cc1CCNCC(C)C.
What is the InChIKey of N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-1-amine?
The InChIKey is QVYSLTQILFLBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10(2)9-14-7-6-11-8-12(15(16)17)4-5-13(11)18-3/h4-5,8,10,14H,6-7,9H2,1-3H3.
What are the key properties of N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-1-amine?
N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-1-amine has a molecular weight of 252.31 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 62548321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).