2-[[4-(dimethylamino)phenyl]methylamino]ethyl acetate

C13H20N2O2 — CID 82533397

IUPAC2-[[4-(dimethylamino)phenyl]methylamino]ethyl acetate
SMILESCC(=O)OCCNCc1ccc(N(C)C)cc1
InChIInChI=1S/C13H20N2O2/c1-11(16)17-9-8-14-10-12-4-6-13(7-5-12)15(2)3/h4-7,14H,8-10H2,1-3H3
InChIKeyUPVNAXNPCVQUGP-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.41
Rot. Bonds6

About 2-[[4-(dimethylamino)phenyl]methylamino]ethyl acetate

2-[[4-(dimethylamino)phenyl]methylamino]ethyl acetate (PubChem CID 82533397) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methylamino]ethyl acetate.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methylamino]ethyl acetate
PubChem CID82533397
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-[[4-(dimethylamino)phenyl]methylamino]ethyl acetate
SMILESCC(=O)OCCNCc1ccc(N(C)C)cc1
InChIInChI=1S/C13H20N2O2/c1-11(16)17-9-8-14-10-12-4-6-13(7-5-12)15(2)3/h4-7,14H,8-10H2,1-3H3
InChIKeyUPVNAXNPCVQUGP-UHFFFAOYSA-N
XLogP1.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[(4-ethylphenyl)methylamino]ethyl acetate
CID 82533444
3-[[4-(dimethylamino)phenyl]methylamino]propyl propanoate
CID 82533390
N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine
CID 3029601
4-[(3-methoxypropylamino)methyl]-N,N-dimethylaniline;dihydrochloride
CID 17207022
N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride
CID 3029600
4-[[4-(dimethylamino)phenyl]methylamino]-1-methoxybutan-2-ol
CID 103876190
2-(ethylamino)ethyl 4-(dimethylamino)benzoate
CID 71098016
2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl acetate
CID 11099240
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 9295463
N,N-dimethyl-4-[(pentylamino)methyl]aniline;hydrochloride
CID 17290940
N-cyclopropyl-4-[[4-(dimethylamino)phenyl]methylamino]butanamide
CID 78922185
N-[4-[[4-(dimethylamino)phenyl]methylamino]butyl]-N'-hydroxyhexanediamide
CID 11562024

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methylamino]ethyl acetate?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methylamino]ethyl acetate (CID 82533397) is 2-[[4-(dimethylamino)phenyl]methylamino]ethyl acetate.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methylamino]ethyl acetate?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methylamino]ethyl acetate is CC(=O)OCCNCc1ccc(N(C)C)cc1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methylamino]ethyl acetate?
The InChIKey is UPVNAXNPCVQUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-11(16)17-9-8-14-10-12-4-6-13(7-5-12)15(2)3/h4-7,14H,8-10H2,1-3H3.
What are the key properties of 2-[[4-(dimethylamino)phenyl]methylamino]ethyl acetate?
2-[[4-(dimethylamino)phenyl]methylamino]ethyl acetate has a molecular weight of 236.31 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methylamino]ethyl acetate is sourced from PubChem (CID 82533397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).