2-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide;dihydrochloride

C17H31Cl2N3O — CID 119835831

IUPAC2-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide;dihydrochloride
SMILESCCN(CC)Cc1ccc(CNC(=O)C(N)C(C)C)cc1.Cl.Cl
InChIInChI=1S/C17H29N3O.2ClH/c1-5-20(6-2)12-15-9-7-14(8-10-15)11-19-17(21)16(18)13(3)4;;/h7-10,13,16H,5-6,11-12,18H2,1-4H3,(H,19,21);2*1H
InChIKeyYDZQLAMPOJGAPS-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.97
Rot. Bonds8

About 2-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide;dihydrochloride

2-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide;dihydrochloride (PubChem CID 119835831) has the molecular formula C17H31Cl2N3O and a molecular weight of 364.36 g/mol. Its IUPAC name is 2-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide;dihydrochloride
PubChem CID119835831
Molecular FormulaC17H31Cl2N3O
Molecular Weight364.36 g/mol
Exact Mass363.18
IUPAC Name2-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide;dihydrochloride
SMILESCCN(CC)Cc1ccc(CNC(=O)C(N)C(C)C)cc1.Cl.Cl
InChIInChI=1S/C17H29N3O.2ClH/c1-5-20(6-2)12-15-9-7-14(8-10-15)11-19-17(21)16(18)13(3)4;;/h7-10,13,16H,5-6,11-12,18H2,1-4H3,(H,19,21);2*1H
InChIKeyYDZQLAMPOJGAPS-UHFFFAOYSA-N
XLogP2.97
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide
CID 61259162
4-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-2-methylbutanamide
CID 80542537
2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide
CID 61250496
(2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride
CID 119297048
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride
CID 119277422
(2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride
CID 119263313
(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-3-methylbutanamide
CID 79012217
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 22690639
N-[[4-(diethylaminomethyl)phenyl]methyl]-2-hydroxy-2-phenylacetamide
CID 110879994
(2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride
CID 119842529

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide;dihydrochloride?
The IUPAC name of 2-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide;dihydrochloride (CID 119835831) is 2-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide;dihydrochloride is CCN(CC)Cc1ccc(CNC(=O)C(N)C(C)C)cc1.Cl.Cl.
What is the InChIKey of 2-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide;dihydrochloride?
The InChIKey is YDZQLAMPOJGAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.2ClH/c1-5-20(6-2)12-15-9-7-14(8-10-15)11-19-17(21)16(18)13(3)4;;/h7-10,13,16H,5-6,11-12,18H2,1-4H3,(H,19,21);2*1H.
What are the key properties of 2-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide;dihydrochloride?
2-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide;dihydrochloride has a molecular weight of 364.36 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide;dihydrochloride is sourced from PubChem (CID 119835831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).