3-amino-N-[3-[(dimethylamino)methyl]phenyl]butanamide;dihydrochloride

C13H23Cl2N3O — CID 119853186

IUPAC3-amino-N-[3-[(dimethylamino)methyl]phenyl]butanamide;dihydrochloride
SMILESCC(N)CC(=O)Nc1cccc(CN(C)C)c1.Cl.Cl
InChIInChI=1S/C13H21N3O.2ClH/c1-10(14)7-13(17)15-12-6-4-5-11(8-12)9-16(2)3;;/h4-6,8,10H,7,9,14H2,1-3H3,(H,15,17);2*1H
InChIKeyVODPXSGKTPMWDY-UHFFFAOYSA-N
MW308.25 g/mol
LogP2.27
Rot. Bonds5

About 3-amino-N-[3-[(dimethylamino)methyl]phenyl]butanamide;dihydrochloride

3-amino-N-[3-[(dimethylamino)methyl]phenyl]butanamide;dihydrochloride (PubChem CID 119853186) has the molecular formula C13H23Cl2N3O and a molecular weight of 308.25 g/mol. Its IUPAC name is 3-amino-N-[3-[(dimethylamino)methyl]phenyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[3-[(dimethylamino)methyl]phenyl]butanamide;dihydrochloride
PubChem CID119853186
Molecular FormulaC13H23Cl2N3O
Molecular Weight308.25 g/mol
Exact Mass307.12
IUPAC Name3-amino-N-[3-[(dimethylamino)methyl]phenyl]butanamide;dihydrochloride
SMILESCC(N)CC(=O)Nc1cccc(CN(C)C)c1.Cl.Cl
InChIInChI=1S/C13H21N3O.2ClH/c1-10(14)7-13(17)15-12-6-4-5-11(8-12)9-16(2)3;;/h4-6,8,10H,7,9,14H2,1-3H3,(H,15,17);2*1H
InChIKeyVODPXSGKTPMWDY-UHFFFAOYSA-N
XLogP2.27
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
CID 119732275
(2S)-2-amino-N-[3-[(dimethylamino)methyl]phenyl]propanamide
CID 61145682
2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride
CID 119853134
2-[3-(3-aminobutanoylamino)phenyl]acetic acid
CID 65349953
5-amino-N-[3-[(dimethylamino)methyl]phenyl]-4-methylpentanamide
CID 82011163
N-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride
CID 119745470
3-amino-N-[3-(carbamoylamino)phenyl]butanamide;hydrochloride
CID 119702026
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CID 119701572
2-amino-N-[3-[(dimethylamino)methyl]phenyl]-4-methylpentanamide
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3-amino-N-(3-hydroxyphenyl)butanamide
CID 61165718

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[(dimethylamino)methyl]phenyl]butanamide;dihydrochloride?
The IUPAC name of 3-amino-N-[3-[(dimethylamino)methyl]phenyl]butanamide;dihydrochloride (CID 119853186) is 3-amino-N-[3-[(dimethylamino)methyl]phenyl]butanamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[3-[(dimethylamino)methyl]phenyl]butanamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[3-[(dimethylamino)methyl]phenyl]butanamide;dihydrochloride is CC(N)CC(=O)Nc1cccc(CN(C)C)c1.Cl.Cl.
What is the InChIKey of 3-amino-N-[3-[(dimethylamino)methyl]phenyl]butanamide;dihydrochloride?
The InChIKey is VODPXSGKTPMWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O.2ClH/c1-10(14)7-13(17)15-12-6-4-5-11(8-12)9-16(2)3;;/h4-6,8,10H,7,9,14H2,1-3H3,(H,15,17);2*1H.
What are the key properties of 3-amino-N-[3-[(dimethylamino)methyl]phenyl]butanamide;dihydrochloride?
3-amino-N-[3-[(dimethylamino)methyl]phenyl]butanamide;dihydrochloride has a molecular weight of 308.25 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[(dimethylamino)methyl]phenyl]butanamide;dihydrochloride is sourced from PubChem (CID 119853186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).