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

C21H31Cl2N3O — CID 134138777

IUPAC2-amino-N-[[3-[4-(diethylaminomethyl)phenyl]phenyl]methyl]-N-methylacetamide;dihydrochloride
SMILESCCN(CC)Cc1ccc(-c2cccc(CN(C)C(=O)CN)c2)cc1.Cl.Cl
InChIInChI=1S/C21H29N3O.2ClH/c1-4-24(5-2)16-17-9-11-19(12-10-17)20-8-6-7-18(13-20)15-23(3)21(25)14-22;;/h6-13H,4-5,14-16,22H2,1-3H3;2*1H
InChIKeyQWENYXCBKYCQOM-UHFFFAOYSA-N
MW412.41 g/mol
LogP3.96
Rot. Bonds8

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

2-amino-N-[[3-[4-(diethylaminomethyl)phenyl]phenyl]methyl]-N-methylacetamide;dihydrochloride (PubChem CID 134138777) has the molecular formula C21H31Cl2N3O and a molecular weight of 412.41 g/mol. Its IUPAC name is 2-amino-N-[[3-[4-(diethylaminomethyl)phenyl]phenyl]methyl]-N-methylacetamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[[3-[4-(diethylaminomethyl)phenyl]phenyl]methyl]-N-methylacetamide;dihydrochloride
PubChem CID134138777
Molecular FormulaC21H31Cl2N3O
Molecular Weight412.41 g/mol
Exact Mass411.18
IUPAC Name2-amino-N-[[3-[4-(diethylaminomethyl)phenyl]phenyl]methyl]-N-methylacetamide;dihydrochloride
SMILESCCN(CC)Cc1ccc(-c2cccc(CN(C)C(=O)CN)c2)cc1.Cl.Cl
InChIInChI=1S/C21H29N3O.2ClH/c1-4-24(5-2)16-17-9-11-19(12-10-17)20-8-6-7-18(13-20)15-23(3)21(25)14-22;;/h6-13H,4-5,14-16,22H2,1-3H3;2*1H
InChIKeyQWENYXCBKYCQOM-UHFFFAOYSA-N
XLogP3.96
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[3-[4-(diethylaminomethyl)phenyl]phenyl]methyl]-N-methylacetamide;dihydrochloride?
The IUPAC name of 2-amino-N-[[3-[4-(diethylaminomethyl)phenyl]phenyl]methyl]-N-methylacetamide;dihydrochloride (CID 134138777) is 2-amino-N-[[3-[4-(diethylaminomethyl)phenyl]phenyl]methyl]-N-methylacetamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[[3-[4-(diethylaminomethyl)phenyl]phenyl]methyl]-N-methylacetamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[[3-[4-(diethylaminomethyl)phenyl]phenyl]methyl]-N-methylacetamide;dihydrochloride is CCN(CC)Cc1ccc(-c2cccc(CN(C)C(=O)CN)c2)cc1.Cl.Cl.
What is the InChIKey of 2-amino-N-[[3-[4-(diethylaminomethyl)phenyl]phenyl]methyl]-N-methylacetamide;dihydrochloride?
The InChIKey is QWENYXCBKYCQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O.2ClH/c1-4-24(5-2)16-17-9-11-19(12-10-17)20-8-6-7-18(13-20)15-23(3)21(25)14-22;;/h6-13H,4-5,14-16,22H2,1-3H3;2*1H.
What are the key properties of 2-amino-N-[[3-[4-(diethylaminomethyl)phenyl]phenyl]methyl]-N-methylacetamide;dihydrochloride?
2-amino-N-[[3-[4-(diethylaminomethyl)phenyl]phenyl]methyl]-N-methylacetamide;dihydrochloride has a molecular weight of 412.41 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[3-[4-(diethylaminomethyl)phenyl]phenyl]methyl]-N-methylacetamide;dihydrochloride is sourced from PubChem (CID 134138777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).