1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine

C11H17N3O3 — CID 78954867

IUPAC1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
SMILESCOc1ccc(NCC(C)(C)N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3/c1-11(2,12)7-13-9-5-4-8(17-3)6-10(9)14(15)16/h4-6,13H,7,12H2,1-3H3
InChIKeyNZMDCLDNFIDAHO-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.75
Rot. Bonds5

About 1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine

1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine (PubChem CID 78954867) has the molecular formula C11H17N3O3 and a molecular weight of 239.28 g/mol. Its IUPAC name is 1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
PubChem CID78954867
Molecular FormulaC11H17N3O3
Molecular Weight239.28 g/mol
Exact Mass239.13
IUPAC Name1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
SMILESCOc1ccc(NCC(C)(C)N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3/c1-11(2,12)7-13-9-5-4-8(17-3)6-10(9)14(15)16/h4-6,13H,7,12H2,1-3H3
InChIKeyNZMDCLDNFIDAHO-UHFFFAOYSA-N
XLogP1.75
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline
CID 104624092
1-N-(2,4-dinitrophenyl)-2-methylpropane-1,2-diamine
CID 78954587
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
N-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline
CID 103353990
N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
CID 79099283
1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 63251342
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413
1-N-(4-methoxy-2-nitrophenyl)-2-N-methylpropane-1,2-diamine
CID 114268068
N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline
CID 115594976
2-amino-N-(4-methoxy-2-nitrophenyl)-2-methylpentanamide
CID 60848957
N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline
CID 61323922
N-(3-butoxypropyl)-4-methoxy-2-nitroaniline
CID 115569626

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine?
The IUPAC name of 1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine (CID 78954867) is 1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine is COc1ccc(NCC(C)(C)N)c([N+](=O)[O-])c1.
What is the InChIKey of 1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine?
The InChIKey is NZMDCLDNFIDAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-11(2,12)7-13-9-5-4-8(17-3)6-10(9)14(15)16/h4-6,13H,7,12H2,1-3H3.
What are the key properties of 1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine?
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine has a molecular weight of 239.28 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine is sourced from PubChem (CID 78954867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).