2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide

C14H23N3O — CID 61250496

IUPAC2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C14H23N3O/c1-10(2)13(15)14(18)16-9-11-5-7-12(8-6-11)17(3)4/h5-8,10,13H,9,15H2,1-4H3,(H,16,18)
InChIKeyWZZBIVWNRLYLBZ-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.35
Rot. Bonds5

About 2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide

2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide (PubChem CID 61250496) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide
PubChem CID61250496
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C14H23N3O/c1-10(2)13(15)14(18)16-9-11-5-7-12(8-6-11)17(3)4/h5-8,10,13H,9,15H2,1-4H3,(H,16,18)
InChIKeyWZZBIVWNRLYLBZ-UHFFFAOYSA-N
XLogP1.35
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.35
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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Related Compounds

2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide
CID 65229472
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
2-(carbamoylamino)-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 18164478
(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-3-methylbutanamide
CID 79012217
(2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride
CID 119297048
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 22690639
2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methoxypropanamide
CID 81088298
2-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide;dihydrochloride
CID 119835831
4-amino-5-[[4-(dimethylamino)phenyl]methylamino]-5-oxopentanoic acid
CID 64890694
5-amino-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpentanamide
CID 104684743
2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride
CID 119277422

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide?
The IUPAC name of 2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide (CID 61250496) is 2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide?
The canonical SMILES for 2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide is CC(C)C(N)C(=O)NCc1ccc(N(C)C)cc1.
What is the InChIKey of 2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide?
The InChIKey is WZZBIVWNRLYLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-10(2)13(15)14(18)16-9-11-5-7-12(8-6-11)17(3)4/h5-8,10,13H,9,15H2,1-4H3,(H,16,18).
What are the key properties of 2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide?
2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide has a molecular weight of 249.36 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 61250496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).