N-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine

C16H26N2O3 — CID 81145807

IUPACN-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine
SMILESCCCCCCC(C)NCc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H26N2O3/c1-4-5-6-7-8-13(2)17-12-14-9-15(18(19)20)11-16(10-14)21-3/h9-11,13,17H,4-8,12H2,1-3H3
InChIKeyOYQBFCSLKNFUMP-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.05
Rot. Bonds10

About N-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine

N-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine (PubChem CID 81145807) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is N-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine.

Molecular Properties

Compound NameN-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine
PubChem CID81145807
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC NameN-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine
SMILESCCCCCCC(C)NCc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H26N2O3/c1-4-5-6-7-8-13(2)17-12-14-9-15(18(19)20)11-16(10-14)21-3/h9-11,13,17H,4-8,12H2,1-3H3
InChIKeyOYQBFCSLKNFUMP-UHFFFAOYSA-N
XLogP4.05
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.05
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

4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol
CID 81154988
N-[(3-fluoro-5-nitrophenyl)methyl]heptan-2-amine
CID 112646705
1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine
CID 81154560
2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide
CID 81150215
N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine
CID 43223050
N-[(2-methoxy-5-nitrophenyl)methyl]hexan-2-amine
CID 62200224
1-(3-methoxy-5-nitrophenyl)-4-methyl-N-propylpentan-3-amine
CID 81151807
(1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 81392926
(1S)-1-(furan-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine
CID 81401088
N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 43179524
N-[(3,4-dimethoxyphenyl)methyl]octan-2-amine
CID 43085029
N-[(4-methoxyphenyl)methyl]hexan-2-amine
CID 43760039

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine?
The IUPAC name of N-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine (CID 81145807) is N-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine.
What is the SMILES notation for N-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine?
The canonical SMILES for N-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine is CCCCCCC(C)NCc1cc(OC)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine?
The InChIKey is OYQBFCSLKNFUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-4-5-6-7-8-13(2)17-12-14-9-15(18(19)20)11-16(10-14)21-3/h9-11,13,17H,4-8,12H2,1-3H3.
What are the key properties of N-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine?
N-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine has a molecular weight of 294.39 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine is sourced from PubChem (CID 81145807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).