(2R)-2-N-(3-methoxyphenyl)-3,3-dimethyl-1-N-(5-nitro-2-pyridinyl)butane-1,2-diamine

C18H24N4O3 — CID 99786033

IUPAC(2R)-2-N-(3-methoxyphenyl)-3,3-dimethyl-1-N-(5-nitro-2-pyridinyl)butane-1,2-diamine
SMILESCOc1cccc(N[C@@H](CNc2ccc([N+](=O)[O-])cn2)C(C)(C)C)c1
InChIInChI=1S/C18H24N4O3/c1-18(2,3)16(21-13-6-5-7-15(10-13)25-4)12-20-17-9-8-14(11-19-17)22(23)24/h5-11,16,21H,12H2,1-4H3,(H,19,20)/t16-/m0/s1
InChIKeyPYTBOWXZPQRERN-INIZCTEOSA-N
MW344.42 g/mol
LogP3.94
Rot. Bonds7

About (2R)-2-N-(3-methoxyphenyl)-3,3-dimethyl-1-N-(5-nitro-2-pyridinyl)butane-1,2-diamine

(2R)-2-N-(3-methoxyphenyl)-3,3-dimethyl-1-N-(5-nitro-2-pyridinyl)butane-1,2-diamine (PubChem CID 99786033) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is (2R)-2-N-(3-methoxyphenyl)-3,3-dimethyl-1-N-(5-nitro-2-pyridinyl)butane-1,2-diamine.

Molecular Properties

Compound Name(2R)-2-N-(3-methoxyphenyl)-3,3-dimethyl-1-N-(5-nitro-2-pyridinyl)butane-1,2-diamine
PubChem CID99786033
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name(2R)-2-N-(3-methoxyphenyl)-3,3-dimethyl-1-N-(5-nitro-2-pyridinyl)butane-1,2-diamine
SMILESCOc1cccc(N[C@@H](CNc2ccc([N+](=O)[O-])cn2)C(C)(C)C)c1
InChIInChI=1S/C18H24N4O3/c1-18(2,3)16(21-13-6-5-7-15(10-13)25-4)12-20-17-9-8-14(11-19-17)22(23)24/h5-11,16,21H,12H2,1-4H3,(H,19,20)/t16-/m0/s1
InChIKeyPYTBOWXZPQRERN-INIZCTEOSA-N
XLogP3.94
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
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-[(6-methoxynaphthalen-2-yl)methyl]-5-nitropyridin-2-amine
CID 17416767
3-methoxy-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133301
N-[3-(4-methoxyphenyl)propyl]-5-nitropyridin-2-amine
CID 133287452
N-(2,2-dimethylpropyl)-5-nitropyridin-2-amine
CID 59380857
N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-2-amine
CID 2849092
3-methoxy-N-(4-nitrophenyl)aniline
CID 4763849
N-[1-(4-methoxyphenyl)propyl]-5-nitropyridin-2-amine
CID 51194316
N,2-dimethyl-N'-(5-nitro-2-pyridinyl)propane-1,3-diamine
CID 115303127
N-(5-nitro-2-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 174438257
2-(3-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile
CID 82092785
(2S)-1-(2,6-dimethylphenoxy)-3-[(5-nitro-2-pyridinyl)amino]propan-2-ol
CID 52539957
N'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine
CID 63120270

Frequently Asked Questions

What is the IUPAC name of (2R)-2-N-(3-methoxyphenyl)-3,3-dimethyl-1-N-(5-nitro-2-pyridinyl)butane-1,2-diamine?
The IUPAC name of (2R)-2-N-(3-methoxyphenyl)-3,3-dimethyl-1-N-(5-nitro-2-pyridinyl)butane-1,2-diamine (CID 99786033) is (2R)-2-N-(3-methoxyphenyl)-3,3-dimethyl-1-N-(5-nitro-2-pyridinyl)butane-1,2-diamine.
What is the SMILES notation for (2R)-2-N-(3-methoxyphenyl)-3,3-dimethyl-1-N-(5-nitro-2-pyridinyl)butane-1,2-diamine?
The canonical SMILES for (2R)-2-N-(3-methoxyphenyl)-3,3-dimethyl-1-N-(5-nitro-2-pyridinyl)butane-1,2-diamine is COc1cccc(N[C@@H](CNc2ccc([N+](=O)[O-])cn2)C(C)(C)C)c1.
What is the InChIKey of (2R)-2-N-(3-methoxyphenyl)-3,3-dimethyl-1-N-(5-nitro-2-pyridinyl)butane-1,2-diamine?
The InChIKey is PYTBOWXZPQRERN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-18(2,3)16(21-13-6-5-7-15(10-13)25-4)12-20-17-9-8-14(11-19-17)22(23)24/h5-11,16,21H,12H2,1-4H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (2R)-2-N-(3-methoxyphenyl)-3,3-dimethyl-1-N-(5-nitro-2-pyridinyl)butane-1,2-diamine?
(2R)-2-N-(3-methoxyphenyl)-3,3-dimethyl-1-N-(5-nitro-2-pyridinyl)butane-1,2-diamine has a molecular weight of 344.42 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-N-(3-methoxyphenyl)-3,3-dimethyl-1-N-(5-nitro-2-pyridinyl)butane-1,2-diamine is sourced from PubChem (CID 99786033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).