[2-nitro-5-[propyl(prop-2-ynyl)amino]phenyl]methanol

C13H16N2O3 — CID 114057799

IUPAC[2-nitro-5-[propyl(prop-2-ynyl)amino]phenyl]methanol
SMILESC#CCN(CCC)c1ccc([N+](=O)[O-])c(CO)c1
InChIInChI=1S/C13H16N2O3/c1-3-7-14(8-4-2)12-5-6-13(15(17)18)11(9-12)10-16/h1,5-6,9,16H,4,7-8,10H2,2H3
InChIKeyFATVPUIRDOIJQX-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.94
Rot. Bonds6

About [2-nitro-5-[propyl(prop-2-ynyl)amino]phenyl]methanol

[2-nitro-5-[propyl(prop-2-ynyl)amino]phenyl]methanol (PubChem CID 114057799) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is [2-nitro-5-[propyl(prop-2-ynyl)amino]phenyl]methanol.

Molecular Properties

Compound Name[2-nitro-5-[propyl(prop-2-ynyl)amino]phenyl]methanol
PubChem CID114057799
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name[2-nitro-5-[propyl(prop-2-ynyl)amino]phenyl]methanol
SMILESC#CCN(CCC)c1ccc([N+](=O)[O-])c(CO)c1
InChIInChI=1S/C13H16N2O3/c1-3-7-14(8-4-2)12-5-6-13(15(17)18)11(9-12)10-16/h1,5-6,9,16H,4,7-8,10H2,2H3
InChIKeyFATVPUIRDOIJQX-UHFFFAOYSA-N
XLogP1.94
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

4-ethyl-3-nitro-N,N-dipropylaniline
CID 68587667
3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid
CID 112576968
2-(4-methyl-3-nitro-N-propylanilino)ethanol
CID 62911117
2-(3-ethoxy-4-nitro-N-propylanilino)ethanol
CID 63676653
2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine
CID 154940241
2-(3-methyl-4-nitro-N-propylanilino)acetic acid
CID 61009102
3-nitro-4-prop-1-en-2-yl-N,N-dipropylaniline
CID 155580573
[2-(dipropylamino)-5-nitrophenyl]methanol
CID 28963458
[3-fluoro-2-[propyl(prop-2-ynyl)amino]-4-pyridinyl]methanol
CID 105383144
3-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile
CID 114057853
ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate
CID 62007213
2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol
CID 79421462

Frequently Asked Questions

What is the IUPAC name of [2-nitro-5-[propyl(prop-2-ynyl)amino]phenyl]methanol?
The IUPAC name of [2-nitro-5-[propyl(prop-2-ynyl)amino]phenyl]methanol (CID 114057799) is [2-nitro-5-[propyl(prop-2-ynyl)amino]phenyl]methanol.
What is the SMILES notation for [2-nitro-5-[propyl(prop-2-ynyl)amino]phenyl]methanol?
The canonical SMILES for [2-nitro-5-[propyl(prop-2-ynyl)amino]phenyl]methanol is C#CCN(CCC)c1ccc([N+](=O)[O-])c(CO)c1.
What is the InChIKey of [2-nitro-5-[propyl(prop-2-ynyl)amino]phenyl]methanol?
The InChIKey is FATVPUIRDOIJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-7-14(8-4-2)12-5-6-13(15(17)18)11(9-12)10-16/h1,5-6,9,16H,4,7-8,10H2,2H3.
What are the key properties of [2-nitro-5-[propyl(prop-2-ynyl)amino]phenyl]methanol?
[2-nitro-5-[propyl(prop-2-ynyl)amino]phenyl]methanol has a molecular weight of 248.28 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-5-[propyl(prop-2-ynyl)amino]phenyl]methanol is sourced from PubChem (CID 114057799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).