N-methyl-1-(4-nitrophenyl)-N-prop-2-ynylpropan-2-amine;hydrochloride

C13H17ClN2O2 — CID 71751047

IUPACN-methyl-1-(4-nitrophenyl)-N-prop-2-ynylpropan-2-amine;hydrochloride
SMILESC#CCN(C)C(C)Cc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C13H16N2O2.ClH/c1-4-9-14(3)11(2)10-12-5-7-13(8-6-12)15(16)17;/h1,5-8,11H,9-10H2,2-3H3;1H
InChIKeyQMZXXMVBTPEPMS-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.51
Rot. Bonds5

About N-methyl-1-(4-nitrophenyl)-N-prop-2-ynylpropan-2-amine;hydrochloride

N-methyl-1-(4-nitrophenyl)-N-prop-2-ynylpropan-2-amine;hydrochloride (PubChem CID 71751047) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is N-methyl-1-(4-nitrophenyl)-N-prop-2-ynylpropan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-(4-nitrophenyl)-N-prop-2-ynylpropan-2-amine;hydrochloride
PubChem CID71751047
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC NameN-methyl-1-(4-nitrophenyl)-N-prop-2-ynylpropan-2-amine;hydrochloride
SMILESC#CCN(C)C(C)Cc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C13H16N2O2.ClH/c1-4-9-14(3)11(2)10-12-5-7-13(8-6-12)15(16)17;/h1,5-8,11H,9-10H2,2-3H3;1H
InChIKeyQMZXXMVBTPEPMS-UHFFFAOYSA-N
XLogP2.51
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine chloride
CID 45114220
2-N,2-N-dimethyl-3-(4-nitrophenyl)propane-1,2-diamine
CID 152755042
4-[2-[prop-2-ynyl(trideuteriomethyl)amino]propyl]aniline
CID 71313195
1-(2-bromo-3-methylpentyl)-4-nitrobenzene
CID 63017985
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
3-[methyl-[3-methyl-1-(4-nitrophenyl)butan-2-yl]amino]propanoic acid
CID 84751560
azane;1-ethyl-4-nitrobenzene
CID 19043225
1-(4-nitrophenyl)-N-propan-2-ylpropan-2-amine;hydrobromide
CID 171150478
N,N-dimethyl-2-(4-nitrophenyl)-1-phenylethanamine
CID 3028333
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile
CID 691958

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-nitrophenyl)-N-prop-2-ynylpropan-2-amine;hydrochloride?
The IUPAC name of N-methyl-1-(4-nitrophenyl)-N-prop-2-ynylpropan-2-amine;hydrochloride (CID 71751047) is N-methyl-1-(4-nitrophenyl)-N-prop-2-ynylpropan-2-amine;hydrochloride.
What is the SMILES notation for N-methyl-1-(4-nitrophenyl)-N-prop-2-ynylpropan-2-amine;hydrochloride?
The canonical SMILES for N-methyl-1-(4-nitrophenyl)-N-prop-2-ynylpropan-2-amine;hydrochloride is C#CCN(C)C(C)Cc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of N-methyl-1-(4-nitrophenyl)-N-prop-2-ynylpropan-2-amine;hydrochloride?
The InChIKey is QMZXXMVBTPEPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.ClH/c1-4-9-14(3)11(2)10-12-5-7-13(8-6-12)15(16)17;/h1,5-8,11H,9-10H2,2-3H3;1H.
What are the key properties of N-methyl-1-(4-nitrophenyl)-N-prop-2-ynylpropan-2-amine;hydrochloride?
N-methyl-1-(4-nitrophenyl)-N-prop-2-ynylpropan-2-amine;hydrochloride has a molecular weight of 268.74 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-nitrophenyl)-N-prop-2-ynylpropan-2-amine;hydrochloride is sourced from PubChem (CID 71751047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).