4-(2,6-dimethylmorpholin-4-yl)-N-[(2-ethoxy-5-nitrophenyl)methyl]butan-1-amine

C19H31N3O4 — CID 119106865

IUPAC4-(2,6-dimethylmorpholin-4-yl)-N-[(2-ethoxy-5-nitrophenyl)methyl]butan-1-amine
SMILESCCOc1ccc([N+](=O)[O-])cc1CNCCCCN1CC(C)OC(C)C1
InChIInChI=1S/C19H31N3O4/c1-4-25-19-8-7-18(22(23)24)11-17(19)12-20-9-5-6-10-21-13-15(2)26-16(3)14-21/h7-8,11,15-16,20H,4-6,9-10,12-14H2,1-3H3
InChIKeyJPHNYSRPUKDFPI-UHFFFAOYSA-N
MW365.47 g/mol
LogP2.97
Rot. Bonds10

About 4-(2,6-dimethylmorpholin-4-yl)-N-[(2-ethoxy-5-nitrophenyl)methyl]butan-1-amine

4-(2,6-dimethylmorpholin-4-yl)-N-[(2-ethoxy-5-nitrophenyl)methyl]butan-1-amine (PubChem CID 119106865) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is 4-(2,6-dimethylmorpholin-4-yl)-N-[(2-ethoxy-5-nitrophenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-(2,6-dimethylmorpholin-4-yl)-N-[(2-ethoxy-5-nitrophenyl)methyl]butan-1-amine
PubChem CID119106865
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Name4-(2,6-dimethylmorpholin-4-yl)-N-[(2-ethoxy-5-nitrophenyl)methyl]butan-1-amine
SMILESCCOc1ccc([N+](=O)[O-])cc1CNCCCCN1CC(C)OC(C)C1
InChIInChI=1S/C19H31N3O4/c1-4-25-19-8-7-18(22(23)24)11-17(19)12-20-9-5-6-10-21-13-15(2)26-16(3)14-21/h7-8,11,15-16,20H,4-6,9-10,12-14H2,1-3H3
InChIKeyJPHNYSRPUKDFPI-UHFFFAOYSA-N
XLogP2.97
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[4-[(2-ethoxy-5-nitrophenyl)methylamino]butyl]isoindole-1,3-dione
CID 119128857
2,6-dimethyl-4-[3-(3-nitrophenoxy)propyl]morpholine
CID 2995034
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-3,4-diethoxybenzenesulfonamide
CID 55521871
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(2-nitrophenyl)methyl]ethanamine
CID 95567475
4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120961729
N-[(5-chloro-2-ethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717734
N-[2-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-2-oxoethyl]-3,4-diethoxybenzamide
CID 55629295
N-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 47091112
N-methyl-1-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 61493931
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
N-[(2-methoxy-5-nitrophenyl)methyl]-2-morpholin-4-ylethanamine
CID 43212568
ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate
CID 60677428

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)-N-[(2-ethoxy-5-nitrophenyl)methyl]butan-1-amine?
The IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)-N-[(2-ethoxy-5-nitrophenyl)methyl]butan-1-amine (CID 119106865) is 4-(2,6-dimethylmorpholin-4-yl)-N-[(2-ethoxy-5-nitrophenyl)methyl]butan-1-amine.
What is the SMILES notation for 4-(2,6-dimethylmorpholin-4-yl)-N-[(2-ethoxy-5-nitrophenyl)methyl]butan-1-amine?
The canonical SMILES for 4-(2,6-dimethylmorpholin-4-yl)-N-[(2-ethoxy-5-nitrophenyl)methyl]butan-1-amine is CCOc1ccc([N+](=O)[O-])cc1CNCCCCN1CC(C)OC(C)C1.
What is the InChIKey of 4-(2,6-dimethylmorpholin-4-yl)-N-[(2-ethoxy-5-nitrophenyl)methyl]butan-1-amine?
The InChIKey is JPHNYSRPUKDFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-4-25-19-8-7-18(22(23)24)11-17(19)12-20-9-5-6-10-21-13-15(2)26-16(3)14-21/h7-8,11,15-16,20H,4-6,9-10,12-14H2,1-3H3.
What are the key properties of 4-(2,6-dimethylmorpholin-4-yl)-N-[(2-ethoxy-5-nitrophenyl)methyl]butan-1-amine?
4-(2,6-dimethylmorpholin-4-yl)-N-[(2-ethoxy-5-nitrophenyl)methyl]butan-1-amine has a molecular weight of 365.47 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylmorpholin-4-yl)-N-[(2-ethoxy-5-nitrophenyl)methyl]butan-1-amine is sourced from PubChem (CID 119106865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).