2-[N,3-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-N-propan-2-ylacetamide

C17H29N3O — CID 62130131

IUPAC2-[N,3-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-N-propan-2-ylacetamide
SMILESCc1cc(N(C)CC(=O)NC(C)C)ccc1CNC(C)C
InChIInChI=1S/C17H29N3O/c1-12(2)18-10-15-7-8-16(9-14(15)5)20(6)11-17(21)19-13(3)4/h7-9,12-13,18H,10-11H2,1-6H3,(H,19,21)
InChIKeyPLZLUYMOIUJEBB-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.45
Rot. Bonds7

About 2-[N,3-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-N-propan-2-ylacetamide

2-[N,3-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-N-propan-2-ylacetamide (PubChem CID 62130131) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-[N,3-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[N,3-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-N-propan-2-ylacetamide
PubChem CID62130131
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name2-[N,3-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-N-propan-2-ylacetamide
SMILESCc1cc(N(C)CC(=O)NC(C)C)ccc1CNC(C)C
InChIInChI=1S/C17H29N3O/c1-12(2)18-10-15-7-8-16(9-14(15)5)20(6)11-17(21)19-13(3)4/h7-9,12-13,18H,10-11H2,1-6H3,(H,19,21)
InChIKeyPLZLUYMOIUJEBB-UHFFFAOYSA-N
XLogP2.45
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N,3-dimethyl-4-[(propan-2-ylamino)methyl]aniline
CID 62135683
N,3-dimethyl-N-(2-methylsulfanylethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 112662242
N,3-dimethyl-4-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)aniline
CID 81057034
2-[N,3-dimethyl-4-(methylaminomethyl)anilino]acetamide
CID 62136541
2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide
CID 115368148
N,3-dimethyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 63713320
N-cyclopropyl-2-[4-[(cyclopropylamino)methyl]-N,3-dimethylanilino]acetamide
CID 62129290
N,3-dimethyl-N-(2-methylphenyl)-4-[(propan-2-ylamino)methyl]aniline
CID 63552513
2-[4-[(2-methoxyethylamino)methyl]-N,3-dimethylanilino]-N-methylacetamide
CID 63058604
3-methyl-4-[(propan-2-ylamino)methyl]benzamide
CID 114479524
N-ethyl-3-methyl-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]aniline
CID 62134843
2-(4-amino-N,2-dimethylanilino)-N-propan-2-ylacetamide
CID 55005109

Frequently Asked Questions

What is the IUPAC name of 2-[N,3-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[N,3-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-N-propan-2-ylacetamide (CID 62130131) is 2-[N,3-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[N,3-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[N,3-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-N-propan-2-ylacetamide is Cc1cc(N(C)CC(=O)NC(C)C)ccc1CNC(C)C.
What is the InChIKey of 2-[N,3-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-N-propan-2-ylacetamide?
The InChIKey is PLZLUYMOIUJEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-12(2)18-10-15-7-8-16(9-14(15)5)20(6)11-17(21)19-13(3)4/h7-9,12-13,18H,10-11H2,1-6H3,(H,19,21).
What are the key properties of 2-[N,3-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-N-propan-2-ylacetamide?
2-[N,3-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-N-propan-2-ylacetamide has a molecular weight of 291.44 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N,3-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-N-propan-2-ylacetamide is sourced from PubChem (CID 62130131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).