2-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbenzenecarboximidamide

C16H27N3O — CID 107110158

IUPAC2-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C)c1N(CCOC)C(CC)CC
InChIInChI=1S/C16H27N3O/c1-5-13(6-2)19(10-11-20-4)15-12(3)8-7-9-14(15)16(17)18/h7-9,13H,5-6,10-11H2,1-4H3,(H3,17,18)
InChIKeyZABHBJKRZJWUAK-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.92
Rot. Bonds8

About 2-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbenzenecarboximidamide

2-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbenzenecarboximidamide (PubChem CID 107110158) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbenzenecarboximidamide
PubChem CID107110158
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C)c1N(CCOC)C(CC)CC
InChIInChI=1S/C16H27N3O/c1-5-13(6-2)19(10-11-20-4)15-12(3)8-7-9-14(15)16(17)18/h7-9,13H,5-6,10-11H2,1-4H3,(H3,17,18)
InChIKeyZABHBJKRZJWUAK-UHFFFAOYSA-N
XLogP2.92
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-methoxyethyl(pentan-3-yl)amino]-5-methylbenzenecarboximidamide
CID 107930430
2-[cyclopropyl(2-methoxyethyl)amino]-3-methylbenzenecarboximidamide
CID 107110124
3-amino-2-[2-methoxyethyl(pentan-3-yl)amino]benzamide
CID 115934610
4-chloro-2-[2-methoxyethyl(pentan-3-yl)amino]benzenecarboximidamide
CID 63092339
2-(diethylamino)-3-methylbenzenecarboximidamide
CID 107109942
3-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzenecarboximidamide
CID 107110148
1-N-(2-methoxyethyl)-3-methyl-1-N-pentan-3-ylbenzene-1,2-diamine
CID 114041232
3-methyl-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide
CID 107110371
2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide
CID 107110403
2-[2-hydroxyethyl(methyl)amino]-3-methylbenzenecarboximidamide
CID 107110059
2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarboximidamide
CID 55004124
3-methyl-2-[methyl(3-methylbutan-2-yl)amino]benzenecarboximidamide
CID 107110036

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbenzenecarboximidamide?
The IUPAC name of 2-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbenzenecarboximidamide (CID 107110158) is 2-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbenzenecarboximidamide.
What is the SMILES notation for 2-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbenzenecarboximidamide?
The canonical SMILES for 2-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbenzenecarboximidamide is [H]/N=C(\N)c1cccc(C)c1N(CCOC)C(CC)CC.
What is the InChIKey of 2-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbenzenecarboximidamide?
The InChIKey is ZABHBJKRZJWUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-5-13(6-2)19(10-11-20-4)15-12(3)8-7-9-14(15)16(17)18/h7-9,13H,5-6,10-11H2,1-4H3,(H3,17,18).
What are the key properties of 2-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbenzenecarboximidamide?
2-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbenzenecarboximidamide has a molecular weight of 277.41 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxyethyl(pentan-3-yl)amino]-3-methylbenzenecarboximidamide is sourced from PubChem (CID 107110158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).