4-(2-methoxyprop-2-enylamino)-3-methylbenzenecarboximidamide

C12H17N3O — CID 21341373

IUPAC4-(2-methoxyprop-2-enylamino)-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(=C)OC)c(C)c1
InChIInChI=1S/C12H17N3O/c1-8-6-10(12(13)14)4-5-11(8)15-7-9(2)16-3/h4-6,15H,2,7H2,1,3H3,(H3,13,14)
InChIKeyTWGFVFKHWPQNNJ-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.85
Rot. Bonds5

About 4-(2-methoxyprop-2-enylamino)-3-methylbenzenecarboximidamide

4-(2-methoxyprop-2-enylamino)-3-methylbenzenecarboximidamide (PubChem CID 21341373) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-(2-methoxyprop-2-enylamino)-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-(2-methoxyprop-2-enylamino)-3-methylbenzenecarboximidamide
PubChem CID21341373
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name4-(2-methoxyprop-2-enylamino)-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(=C)OC)c(C)c1
InChIInChI=1S/C12H17N3O/c1-8-6-10(12(13)14)4-5-11(8)15-7-9(2)16-3/h4-6,15H,2,7H2,1,3H3,(H3,13,14)
InChIKeyTWGFVFKHWPQNNJ-UHFFFAOYSA-N
XLogP1.85
TPSA71.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyanilino)-3-methylbenzenecarboximidamide
CID 123739747
3,4-dimethylbenzenecarboximidamide;ethanamine
CID 142030148
3-chloro-4-(2-methoxyethylamino)benzenecarboximidamide
CID 63089058
3-methyl-4-(2-methylbutan-2-yloxy)benzenecarboximidamide
CID 60929232
4-[[2-methoxyethyl(methyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114483433
4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 103534175
3-methyl-4-propan-2-yloxybenzenecarboximidamide
CID 60929364
4-(tert-butylsulfanylmethyl)-3-methylbenzenecarboximidamide
CID 114484149
4-butoxy-3-methylbenzenecarboximidamide
CID 60929965
4-[(4-chlorophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483678
4-(3-methoxypropylamino)-3-methylbenzenecarbothioamide
CID 60929588
4-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide
CID 60929832

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyprop-2-enylamino)-3-methylbenzenecarboximidamide?
The IUPAC name of 4-(2-methoxyprop-2-enylamino)-3-methylbenzenecarboximidamide (CID 21341373) is 4-(2-methoxyprop-2-enylamino)-3-methylbenzenecarboximidamide.
What is the SMILES notation for 4-(2-methoxyprop-2-enylamino)-3-methylbenzenecarboximidamide?
The canonical SMILES for 4-(2-methoxyprop-2-enylamino)-3-methylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC(=C)OC)c(C)c1.
What is the InChIKey of 4-(2-methoxyprop-2-enylamino)-3-methylbenzenecarboximidamide?
The InChIKey is TWGFVFKHWPQNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-8-6-10(12(13)14)4-5-11(8)15-7-9(2)16-3/h4-6,15H,2,7H2,1,3H3,(H3,13,14).
What are the key properties of 4-(2-methoxyprop-2-enylamino)-3-methylbenzenecarboximidamide?
4-(2-methoxyprop-2-enylamino)-3-methylbenzenecarboximidamide has a molecular weight of 219.29 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyprop-2-enylamino)-3-methylbenzenecarboximidamide is sourced from PubChem (CID 21341373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).