[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl] N-hydroxycarbamate

C12H14N2O3 — CID 46861935

IUPAC[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl] N-hydroxycarbamate
SMILESC#CCN(C)Cc1ccc(OC(=O)NO)cc1
InChIInChI=1S/C12H14N2O3/c1-3-8-14(2)9-10-4-6-11(7-5-10)17-12(15)13-16/h1,4-7,16H,8-9H2,2H3,(H,13,15)
InChIKeyHLJZLVDFBSKQSJ-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.23
Rot. Bonds4

About [4-[[methyl(prop-2-ynyl)amino]methyl]phenyl] N-hydroxycarbamate

[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl] N-hydroxycarbamate (PubChem CID 46861935) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is [4-[[methyl(prop-2-ynyl)amino]methyl]phenyl] N-hydroxycarbamate.

Molecular Properties

Compound Name[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl] N-hydroxycarbamate
PubChem CID46861935
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl] N-hydroxycarbamate
SMILESC#CCN(C)Cc1ccc(OC(=O)NO)cc1
InChIInChI=1S/C12H14N2O3/c1-3-8-14(2)9-10-4-6-11(7-5-10)17-12(15)13-16/h1,4-7,16H,8-9H2,2H3,(H,13,15)
InChIKeyHLJZLVDFBSKQSJ-UHFFFAOYSA-N
XLogP1.23
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-[(dimethylamino)methyl]phenyl] N-methylcarbamate;hydrochloride
CID 138400728
3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid
CID 167716180
2-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]-N-propan-2-ylpropan-1-amine
CID 105348064
CID 101467354
CID 101467354
[4-[(dimethylamino)methyl]phenyl] acetate
CID 102268693
N,N-bis[(4-methoxyphenyl)methyl]prop-2-yn-1-amine
CID 170552008
phenyl N-methyl-N-prop-2-ynylcarbamate
CID 21388381
1-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]cyclohexa-2,4-dien-1-amine
CID 88850587
2-iodo-4-[[methyl(prop-2-ynyl)amino]methyl]aniline
CID 130535777
methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]acetate
CID 157257178
N-[(5-fluoro-3-pyridinyl)methyl]-N-methylprop-2-yn-1-amine
CID 130639255
methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)phenyl]carbamate
CID 71558371

Frequently Asked Questions

What is the IUPAC name of [4-[[methyl(prop-2-ynyl)amino]methyl]phenyl] N-hydroxycarbamate?
The IUPAC name of [4-[[methyl(prop-2-ynyl)amino]methyl]phenyl] N-hydroxycarbamate (CID 46861935) is [4-[[methyl(prop-2-ynyl)amino]methyl]phenyl] N-hydroxycarbamate.
What is the SMILES notation for [4-[[methyl(prop-2-ynyl)amino]methyl]phenyl] N-hydroxycarbamate?
The canonical SMILES for [4-[[methyl(prop-2-ynyl)amino]methyl]phenyl] N-hydroxycarbamate is C#CCN(C)Cc1ccc(OC(=O)NO)cc1.
What is the InChIKey of [4-[[methyl(prop-2-ynyl)amino]methyl]phenyl] N-hydroxycarbamate?
The InChIKey is HLJZLVDFBSKQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-8-14(2)9-10-4-6-11(7-5-10)17-12(15)13-16/h1,4-7,16H,8-9H2,2H3,(H,13,15).
What are the key properties of [4-[[methyl(prop-2-ynyl)amino]methyl]phenyl] N-hydroxycarbamate?
[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl] N-hydroxycarbamate has a molecular weight of 234.25 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[methyl(prop-2-ynyl)amino]methyl]phenyl] N-hydroxycarbamate is sourced from PubChem (CID 46861935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).