4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide

C13H21N3O — CID 61103074

IUPAC4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCN(C)C)c(C)c1
InChIInChI=1S/C13H21N3O/c1-10-9-11(13(14)15)5-6-12(10)17-8-4-7-16(2)3/h5-6,9H,4,7-8H2,1-3H3,(H3,14,15)
InChIKeyLLHHGCAJCDRBQS-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.61
Rot. Bonds6

About 4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide

4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide (PubChem CID 61103074) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide
PubChem CID61103074
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCN(C)C)c(C)c1
InChIInChI=1S/C13H21N3O/c1-10-9-11(13(14)15)5-6-12(10)17-8-4-7-16(2)3/h5-6,9H,4,7-8H2,1-3H3,(H3,14,15)
InChIKeyLLHHGCAJCDRBQS-UHFFFAOYSA-N
XLogP1.61
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-3-methylbenzenecarboximidamide
CID 60929965
3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide
CID 82798606
4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid
CID 62702605
4-[3-[2-(hexylamino)ethylamino]propoxy]-3-methylbenzenecarboximidamide
CID 142802540
3-[2-(diethylamino)ethoxy]-4-methylbenzenecarboximidamide
CID 107912552
2-[3-(dimethylamino)propoxy]-5-fluorobenzenecarboximidamide
CID 63667993
3-methyl-4-(thiophen-2-ylmethoxy)benzenecarboximidamide
CID 54966518
3-methyl-4-propan-2-yloxybenzenecarboximidamide
CID 60929364
3-bromo-4-[3-(2-bromo-4-ethanimidoylphenoxy)propoxy]benzenecarboximidamide
CID 149249864
4-chloro-2-[3-(dimethylamino)propoxy]benzenecarboximidamide
CID 55179651
4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483691
4-[2-(dimethylamino)ethoxy]benzenecarboximidamide;hydrochloride
CID 82240588

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide?
The IUPAC name of 4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide (CID 61103074) is 4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide?
The canonical SMILES for 4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCCN(C)C)c(C)c1.
What is the InChIKey of 4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide?
The InChIKey is LLHHGCAJCDRBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10-9-11(13(14)15)5-6-12(10)17-8-4-7-16(2)3/h5-6,9H,4,7-8H2,1-3H3,(H3,14,15).
What are the key properties of 4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide?
4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide has a molecular weight of 235.33 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide is sourced from PubChem (CID 61103074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).