N-[1-(3,4-dipropoxyphenyl)ethyl]-5-nitropyridin-2-amine

C19H25N3O4 — CID 45351788

IUPACN-[1-(3,4-dipropoxyphenyl)ethyl]-5-nitropyridin-2-amine
SMILESCCCOc1ccc(C(C)Nc2ccc([N+](=O)[O-])cn2)cc1OCCC
InChIInChI=1S/C19H25N3O4/c1-4-10-25-17-8-6-15(12-18(17)26-11-5-2)14(3)21-19-9-7-16(13-20-19)22(23)24/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,20,21)
InChIKeyGBBRBWCHIPYJRF-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.74
Rot. Bonds10

About N-[1-(3,4-dipropoxyphenyl)ethyl]-5-nitropyridin-2-amine

N-[1-(3,4-dipropoxyphenyl)ethyl]-5-nitropyridin-2-amine (PubChem CID 45351788) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[1-(3,4-dipropoxyphenyl)ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-(3,4-dipropoxyphenyl)ethyl]-5-nitropyridin-2-amine
PubChem CID45351788
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC NameN-[1-(3,4-dipropoxyphenyl)ethyl]-5-nitropyridin-2-amine
SMILESCCCOc1ccc(C(C)Nc2ccc([N+](=O)[O-])cn2)cc1OCCC
InChIInChI=1S/C19H25N3O4/c1-4-10-25-17-8-6-15(12-18(17)26-11-5-2)14(3)21-19-9-7-16(13-20-19)22(23)24/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,20,21)
InChIKeyGBBRBWCHIPYJRF-UHFFFAOYSA-N
XLogP4.74
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(1R)-1-(4-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 30640632
5-nitro-N-(1-phenylethyl)pyridin-2-amine
CID 571172
N-[(1S)-1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 7230667
5-nitro-N-pentan-3-ylpyridin-2-amine
CID 43079595
N-[1-(3,4-dipropoxyphenyl)ethyl]propan-1-amine
CID 43108101
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide
CID 46657865
2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide
CID 55785975
N-[1-(4-methoxyphenyl)propyl]-5-nitropyridin-2-amine
CID 51194316
N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-5-nitropyridin-2-amine
CID 133314590
(2S)-2-[(5-nitro-2-pyridinyl)amino]butan-1-ol
CID 28852088
N-[(1S)-1-(4-bromophenyl)propyl]-5-nitropyridin-2-amine
CID 30640848
4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide
CID 43017364

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dipropoxyphenyl)ethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[1-(3,4-dipropoxyphenyl)ethyl]-5-nitropyridin-2-amine (CID 45351788) is N-[1-(3,4-dipropoxyphenyl)ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[1-(3,4-dipropoxyphenyl)ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[1-(3,4-dipropoxyphenyl)ethyl]-5-nitropyridin-2-amine is CCCOc1ccc(C(C)Nc2ccc([N+](=O)[O-])cn2)cc1OCCC.
What is the InChIKey of N-[1-(3,4-dipropoxyphenyl)ethyl]-5-nitropyridin-2-amine?
The InChIKey is GBBRBWCHIPYJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-4-10-25-17-8-6-15(12-18(17)26-11-5-2)14(3)21-19-9-7-16(13-20-19)22(23)24/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,20,21).
What are the key properties of N-[1-(3,4-dipropoxyphenyl)ethyl]-5-nitropyridin-2-amine?
N-[1-(3,4-dipropoxyphenyl)ethyl]-5-nitropyridin-2-amine has a molecular weight of 359.43 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dipropoxyphenyl)ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 45351788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).