N-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine

C16H26N2O3 — CID 60677362

IUPACN-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CNC(C)CCCC(C)C
InChIInChI=1S/C16H26N2O3/c1-12(2)6-5-7-13(3)17-11-14-10-15(18(19)20)8-9-16(14)21-4/h8-10,12-13,17H,5-7,11H2,1-4H3
InChIKeyRIEHQDBILVJRCM-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.91
Rot. Bonds9

About N-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine

N-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine (PubChem CID 60677362) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is N-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine.

Molecular Properties

Compound NameN-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine
PubChem CID60677362
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC NameN-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CNC(C)CCCC(C)C
InChIInChI=1S/C16H26N2O3/c1-12(2)6-5-7-13(3)17-11-14-10-15(18(19)20)8-9-16(14)21-4/h8-10,12-13,17H,5-7,11H2,1-4H3
InChIKeyRIEHQDBILVJRCM-UHFFFAOYSA-N
XLogP3.91
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.91
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

N-[(2-methoxy-5-nitrophenyl)methyl]hexan-2-amine
CID 62200224
1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82714383
N-[(2-methoxy-5-nitrophenyl)methyl]pentan-3-amine
CID 43082638
(2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid
CID 83194735
2-[(2-methoxy-5-nitrophenyl)methylamino]propanamide
CID 43329475
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid
CID 43468781
N-[(2-methoxy-5-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61474040
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide
CID 103913981
2-(2-methoxy-5-nitrophenoxy)-N-[(2S)-6-methylheptan-2-yl]acetamide
CID 8566643
(1R)-1-cyclohexyl-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 81388796
N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine
CID 83152213

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine?
The IUPAC name of N-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine (CID 60677362) is N-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine.
What is the SMILES notation for N-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine?
The canonical SMILES for N-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine is COc1ccc([N+](=O)[O-])cc1CNC(C)CCCC(C)C.
What is the InChIKey of N-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine?
The InChIKey is RIEHQDBILVJRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-12(2)6-5-7-13(3)17-11-14-10-15(18(19)20)8-9-16(14)21-4/h8-10,12-13,17H,5-7,11H2,1-4H3.
What are the key properties of N-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine?
N-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine has a molecular weight of 294.39 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine is sourced from PubChem (CID 60677362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).