N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine

C12H17N3O3 — CID 63672015

IUPACN-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
SMILESCOc1cc(NCCNC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-18-12-8-10(4-5-11(12)15(16)17)14-7-6-13-9-2-3-9/h4-5,8-9,13-14H,2-3,6-7H2,1H3
InChIKeyXGJLKPXAJCWTFU-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.77
Rot. Bonds7

About N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine

N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine (PubChem CID 63672015) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
PubChem CID63672015
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
SMILESCOc1cc(NCCNC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-18-12-8-10(4-5-11(12)15(16)17)14-7-6-13-9-2-3-9/h4-5,8-9,13-14H,2-3,6-7H2,1H3
InChIKeyXGJLKPXAJCWTFU-UHFFFAOYSA-N
XLogP1.77
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(2-methoxyethyl)-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 83030913
N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline
CID 63672136
3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111166
N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 63671596
N-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline
CID 115657198
4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130927
3-methoxy-4-nitro-N-pent-4-ynylaniline
CID 103704458
N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine
CID 63671189
2-(3-methoxy-4-nitroanilino)-N-methylethanesulfonamide
CID 106337823
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide
CID 119620213
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline
CID 63671286

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine (CID 63672015) is N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine is COc1cc(NCCNC2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is XGJLKPXAJCWTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-18-12-8-10(4-5-11(12)15(16)17)14-7-6-13-9-2-3-9/h4-5,8-9,13-14H,2-3,6-7H2,1H3.
What are the key properties of N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine?
N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 251.29 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 63672015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).