N-amino-N'-tert-butyl-3,4-dihydro-2H-chromene-4-carboximidamide

C14H21N3O — CID 55225504

IUPACN-amino-N'-tert-butyl-3,4-dihydro-2H-chromene-4-carboximidamide
SMILESCC(C)(C)/N=C(\NN)C1CCOc2ccccc21
InChIInChI=1S/C14H21N3O/c1-14(2,3)16-13(17-15)11-8-9-18-12-7-5-4-6-10(11)12/h4-7,11H,8-9,15H2,1-3H3,(H,16,17)
InChIKeyYPFLVRXWPUGZMI-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.21
Rot. Bonds1

About N-amino-N'-tert-butyl-3,4-dihydro-2H-chromene-4-carboximidamide

N-amino-N'-tert-butyl-3,4-dihydro-2H-chromene-4-carboximidamide (PubChem CID 55225504) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is N-amino-N'-tert-butyl-3,4-dihydro-2H-chromene-4-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-tert-butyl-3,4-dihydro-2H-chromene-4-carboximidamide
PubChem CID55225504
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC NameN-amino-N'-tert-butyl-3,4-dihydro-2H-chromene-4-carboximidamide
SMILESCC(C)(C)/N=C(\NN)C1CCOc2ccccc21
InChIInChI=1S/C14H21N3O/c1-14(2,3)16-13(17-15)11-8-9-18-12-7-5-4-6-10(11)12/h4-7,11H,8-9,15H2,1-3H3,(H,16,17)
InChIKeyYPFLVRXWPUGZMI-UHFFFAOYSA-N
XLogP2.21
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-2,2-dimethylpropan-1-one
CID 63709569
1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethylpentan-1-one
CID 65409112
N-amino-N'-tert-butyl-2,3-dihydro-1-benzofuran-2-carboximidamide
CID 61360500
N-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 64992086
1-tert-butyl-3-(3,4-dihydro-2H-chromen-4-yl)urea
CID 110750051
N-(2-aminoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 63710623
N-(3-amino-2,2-dimethylpropyl)-N-ethyl-3,4-dihydro-2H-chromene-4-carboxamide
CID 79663387
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111598897
N-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromene-4-carboxamide
CID 81340415
3,4-dihydro-2H-chromene-4-carbonyl isothiocyanate
CID 63708672
2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 122097645
ethane;N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 143399161

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-tert-butyl-3,4-dihydro-2H-chromene-4-carboximidamide?
The IUPAC name of N-amino-N'-tert-butyl-3,4-dihydro-2H-chromene-4-carboximidamide (CID 55225504) is N-amino-N'-tert-butyl-3,4-dihydro-2H-chromene-4-carboximidamide.
What is the SMILES notation for N-amino-N'-tert-butyl-3,4-dihydro-2H-chromene-4-carboximidamide?
The canonical SMILES for N-amino-N'-tert-butyl-3,4-dihydro-2H-chromene-4-carboximidamide is CC(C)(C)/N=C(\NN)C1CCOc2ccccc21.
What is the InChIKey of N-amino-N'-tert-butyl-3,4-dihydro-2H-chromene-4-carboximidamide?
The InChIKey is YPFLVRXWPUGZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-14(2,3)16-13(17-15)11-8-9-18-12-7-5-4-6-10(11)12/h4-7,11H,8-9,15H2,1-3H3,(H,16,17).
What are the key properties of N-amino-N'-tert-butyl-3,4-dihydro-2H-chromene-4-carboximidamide?
N-amino-N'-tert-butyl-3,4-dihydro-2H-chromene-4-carboximidamide has a molecular weight of 247.34 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-tert-butyl-3,4-dihydro-2H-chromene-4-carboximidamide is sourced from PubChem (CID 55225504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).