2-(aminomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-methylbutanamide

C12H27N3O2 — CID 114127194

IUPAC2-(aminomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-methylbutanamide
SMILESCC(C)C(CN)C(=O)NCCOCCN(C)C
InChIInChI=1S/C12H27N3O2/c1-10(2)11(9-13)12(16)14-5-7-17-8-6-15(3)4/h10-11H,5-9,13H2,1-4H3,(H,14,16)
InChIKeyNNYWSXSEUYQOME-UHFFFAOYSA-N
MW245.37 g/mol
LogP-0.09
Rot. Bonds9

About 2-(aminomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-methylbutanamide

2-(aminomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-methylbutanamide (PubChem CID 114127194) has the molecular formula C12H27N3O2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-methylbutanamide
PubChem CID114127194
Molecular FormulaC12H27N3O2
Molecular Weight245.37 g/mol
Exact Mass245.21
IUPAC Name2-(aminomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-methylbutanamide
SMILESCC(C)C(CN)C(=O)NCCOCCN(C)C
InChIInChI=1S/C12H27N3O2/c1-10(2)11(9-13)12(16)14-5-7-17-8-6-15(3)4/h10-11H,5-9,13H2,1-4H3,(H,14,16)
InChIKeyNNYWSXSEUYQOME-UHFFFAOYSA-N
XLogP-0.09
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-methylbutanamide
CID 106235067
2-(aminomethyl)-N-[3-(2-hydroxyethoxy)propyl]-3-methylbutanamide
CID 106310631
2-(aminomethyl)-N-[2-[butan-2-yl(methyl)amino]ethyl]-3-methylbutanamide
CID 107269526
2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylcarbamic acid
CID 126503687
2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide
CID 65229477
methyl 3-[[2-(aminomethyl)-3-methylbutanoyl]amino]propanoate
CID 65228791
2-(dimethylamino)ethyl 2,3-dimethylbutanoate
CID 153241938
N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methoxyacetamide
CID 103939815
methyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]acetate
CID 65229564
2,2,2-trifluoroethyl N-[2-[2-(dimethylamino)ethoxy]ethyl]carbamate
CID 104705190
1-amino-N-[2-[2-(dimethylamino)ethoxy]ethyl]cyclopentane-1-carboxamide
CID 114127451
4-[[2-(aminomethyl)-3-methylbutanoyl]amino]butanoic acid
CID 65227720

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-methylbutanamide?
The IUPAC name of 2-(aminomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-methylbutanamide (CID 114127194) is 2-(aminomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-methylbutanamide.
What is the SMILES notation for 2-(aminomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-methylbutanamide?
The canonical SMILES for 2-(aminomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-methylbutanamide is CC(C)C(CN)C(=O)NCCOCCN(C)C.
What is the InChIKey of 2-(aminomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-methylbutanamide?
The InChIKey is NNYWSXSEUYQOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2/c1-10(2)11(9-13)12(16)14-5-7-17-8-6-15(3)4/h10-11H,5-9,13H2,1-4H3,(H,14,16).
What are the key properties of 2-(aminomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-methylbutanamide?
2-(aminomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-methylbutanamide has a molecular weight of 245.37 g/mol, XLogP of -0.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-methylbutanamide is sourced from PubChem (CID 114127194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).