2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-ethylbutanamide

C16H27N3O — CID 115432359

IUPAC2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-ethylbutanamide
SMILESCCC(CC)(CN)C(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C16H27N3O/c1-5-16(6-2,12-17)15(20)18-11-13-7-9-14(10-8-13)19(3)4/h7-10H,5-6,11-12,17H2,1-4H3,(H,18,20)
InChIKeyCSKMDIOGEBURIX-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.13
Rot. Bonds7

About 2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-ethylbutanamide

2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-ethylbutanamide (PubChem CID 115432359) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-ethylbutanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-ethylbutanamide
PubChem CID115432359
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-ethylbutanamide
SMILESCCC(CC)(CN)C(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C16H27N3O/c1-5-16(6-2,12-17)15(20)18-11-13-7-9-14(10-8-13)19(3)4/h7-10H,5-6,11-12,17H2,1-4H3,(H,18,20)
InChIKeyCSKMDIOGEBURIX-UHFFFAOYSA-N
XLogP2.13
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-ethylbutanamide?
The IUPAC name of 2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-ethylbutanamide (CID 115432359) is 2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-ethylbutanamide.
What is the SMILES notation for 2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-ethylbutanamide?
The canonical SMILES for 2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-ethylbutanamide is CCC(CC)(CN)C(=O)NCc1ccc(N(C)C)cc1.
What is the InChIKey of 2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-ethylbutanamide?
The InChIKey is CSKMDIOGEBURIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-5-16(6-2,12-17)15(20)18-11-13-7-9-14(10-8-13)19(3)4/h7-10H,5-6,11-12,17H2,1-4H3,(H,18,20).
What are the key properties of 2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-ethylbutanamide?
2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-ethylbutanamide has a molecular weight of 277.41 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-ethylbutanamide is sourced from PubChem (CID 115432359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).