1-(3-methoxy-5-nitrophenyl)-4-methyl-N-propylpentan-3-amine

C16H26N2O3 — CID 81151807

IUPAC1-(3-methoxy-5-nitrophenyl)-4-methyl-N-propylpentan-3-amine
SMILESCCCNC(CCc1cc(OC)cc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C16H26N2O3/c1-5-8-17-16(12(2)3)7-6-13-9-14(18(19)20)11-15(10-13)21-4/h9-12,16-17H,5-8H2,1-4H3
InChIKeyDMZDDFAWENIGMO-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.56
Rot. Bonds9

About 1-(3-methoxy-5-nitrophenyl)-4-methyl-N-propylpentan-3-amine

1-(3-methoxy-5-nitrophenyl)-4-methyl-N-propylpentan-3-amine (PubChem CID 81151807) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-(3-methoxy-5-nitrophenyl)-4-methyl-N-propylpentan-3-amine.

Molecular Properties

Compound Name1-(3-methoxy-5-nitrophenyl)-4-methyl-N-propylpentan-3-amine
PubChem CID81151807
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name1-(3-methoxy-5-nitrophenyl)-4-methyl-N-propylpentan-3-amine
SMILESCCCNC(CCc1cc(OC)cc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C16H26N2O3/c1-5-8-17-16(12(2)3)7-6-13-9-14(18(19)20)11-15(10-13)21-4/h9-12,16-17H,5-8H2,1-4H3
InChIKeyDMZDDFAWENIGMO-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
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

1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene
CID 81166187
N-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine
CID 81145807
N-ethyl-1-(3-methoxy-5-nitrophenyl)-2-methylpentan-3-amine
CID 81154436
4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine
CID 115980842
1-(3-chloro-3-cyclopropylpropyl)-3-methoxy-5-nitrobenzene
CID 81166721
2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide
CID 81150215
4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol
CID 81154988
N-ethyl-1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanamine
CID 106797815
N-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine
CID 80743291
1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine
CID 81154560
3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one
CID 81155215
N'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 81154749

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-5-nitrophenyl)-4-methyl-N-propylpentan-3-amine?
The IUPAC name of 1-(3-methoxy-5-nitrophenyl)-4-methyl-N-propylpentan-3-amine (CID 81151807) is 1-(3-methoxy-5-nitrophenyl)-4-methyl-N-propylpentan-3-amine.
What is the SMILES notation for 1-(3-methoxy-5-nitrophenyl)-4-methyl-N-propylpentan-3-amine?
The canonical SMILES for 1-(3-methoxy-5-nitrophenyl)-4-methyl-N-propylpentan-3-amine is CCCNC(CCc1cc(OC)cc([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of 1-(3-methoxy-5-nitrophenyl)-4-methyl-N-propylpentan-3-amine?
The InChIKey is DMZDDFAWENIGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-5-8-17-16(12(2)3)7-6-13-9-14(18(19)20)11-15(10-13)21-4/h9-12,16-17H,5-8H2,1-4H3.
What are the key properties of 1-(3-methoxy-5-nitrophenyl)-4-methyl-N-propylpentan-3-amine?
1-(3-methoxy-5-nitrophenyl)-4-methyl-N-propylpentan-3-amine has a molecular weight of 294.39 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-5-nitrophenyl)-4-methyl-N-propylpentan-3-amine is sourced from PubChem (CID 81151807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).