N'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine

C14H23N3O4 — CID 83004070

IUPACN'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
SMILESCOc1cc(N(C)CC(C)(C)CN)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H23N3O4/c1-14(2,8-15)9-16(3)10-6-12(20-4)13(21-5)7-11(10)17(18)19/h6-7H,8-9,15H2,1-5H3
InChIKeyAODKBZCKTKGREJ-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.03
Rot. Bonds7

About N'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine

N'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine (PubChem CID 83004070) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is N'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
PubChem CID83004070
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC NameN'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
SMILESCOc1cc(N(C)CC(C)(C)CN)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H23N3O4/c1-14(2,8-15)9-16(3)10-6-12(20-4)13(21-5)7-11(10)17(18)19/h6-7H,8-9,15H2,1-5H3
InChIKeyAODKBZCKTKGREJ-UHFFFAOYSA-N
XLogP2.03
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

N'-(4-fluoro-5-methoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 79653230
N'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 79660873
N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928805
N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine
CID 23989704
N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 23877736
N'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 23941200
N'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 23766334
N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119991442
2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride
CID 117068513
N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79662177
1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896249
1-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine
CID 145449390

Frequently Asked Questions

What is the IUPAC name of N'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine?
The IUPAC name of N'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine (CID 83004070) is N'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine is COc1cc(N(C)CC(C)(C)CN)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine?
The InChIKey is AODKBZCKTKGREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-14(2,8-15)9-16(3)10-6-12(20-4)13(21-5)7-11(10)17(18)19/h6-7H,8-9,15H2,1-5H3.
What are the key properties of N'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine?
N'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine has a molecular weight of 297.36 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine is sourced from PubChem (CID 83004070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).