N-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine

C15H24N2O3 — CID 63677111

IUPACN-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine
SMILESCCNC(Cc1ccc([N+](=O)[O-])c(OC)c1)C(C)(C)C
InChIInChI=1S/C15H24N2O3/c1-6-16-14(15(2,3)4)10-11-7-8-12(17(18)19)13(9-11)20-5/h7-9,14,16H,6,10H2,1-5H3
InChIKeyORRMQSFPJWCLMJ-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.17
Rot. Bonds6

About N-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine

N-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine (PubChem CID 63677111) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is N-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine
PubChem CID63677111
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC NameN-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine
SMILESCCNC(Cc1ccc([N+](=O)[O-])c(OC)c1)C(C)(C)C
InChIInChI=1S/C15H24N2O3/c1-6-16-14(15(2,3)4)10-11-7-8-12(17(18)19)13(9-11)20-5/h7-9,14,16H,6,10H2,1-5H3
InChIKeyORRMQSFPJWCLMJ-UHFFFAOYSA-N
XLogP3.17
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.17
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-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine
CID 63676496
1-(3-methoxy-4-nitrophenyl)-N-propylpropan-2-amine
CID 63676901
N,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine
CID 83003499
4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene
CID 63675925
1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine
CID 115472054
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine
CID 63676494
2-(3-methoxy-4-nitrophenyl)-N-methyl-1-phenylethanamine
CID 63675720
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
N-ethyl-3,3-dimethyl-1-(2-methyl-6-nitrophenyl)butan-2-amine
CID 115554122
1-cyclopropyl-N-ethyl-2-(4-nitro-3-propan-2-yloxyphenyl)ethanamine
CID 83003504
2-methoxy-4-(4-methylpentyl)-1-nitrobenzene
CID 160677686

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine?
The IUPAC name of N-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine (CID 63677111) is N-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine.
What is the SMILES notation for N-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine?
The canonical SMILES for N-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine is CCNC(Cc1ccc([N+](=O)[O-])c(OC)c1)C(C)(C)C.
What is the InChIKey of N-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine?
The InChIKey is ORRMQSFPJWCLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-6-16-14(15(2,3)4)10-11-7-8-12(17(18)19)13(9-11)20-5/h7-9,14,16H,6,10H2,1-5H3.
What are the key properties of N-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine?
N-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine has a molecular weight of 280.37 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 63677111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).