(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide

C18H31N3O — CID 119836094

IUPAC(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C18H31N3O/c1-6-21(7-2)13-15-11-9-8-10-14(15)12-20-17(22)16(19)18(3,4)5/h8-11,16H,6-7,12-13,19H2,1-5H3,(H,20,22)/t16-/m1/s1
InChIKeyHFMQCORXKWTBIH-MRXNPFEDSA-N
MW305.47 g/mol
LogP2.52
Rot. Bonds7

About (2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide

(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide (PubChem CID 119836094) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is (2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide
PubChem CID119836094
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C18H31N3O/c1-6-21(7-2)13-15-11-9-8-10-14(15)12-20-17(22)16(19)18(3,4)5/h8-11,16H,6-7,12-13,19H2,1-5H3,(H,20,22)/t16-/m1/s1
InChIKeyHFMQCORXKWTBIH-MRXNPFEDSA-N
XLogP2.52
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 52.52
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
(2S)-2-amino-3,3-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]butanamide;dihydrochloride
CID 119845611
2-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]propanamide
CID 43346662
(2R)-2-amino-N-[[2-(ethoxymethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 103928994
3-[[2-(diethylaminomethyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 114897128
4-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylbutanamide
CID 80542266
(2S)-2-amino-3,3-dimethyl-N-[(2-methylphenyl)methyl]butanamide;hydrochloride
CID 119688348
N-[[2-(diethylaminomethyl)phenyl]methyl]propanamide
CID 60674556
(2S)-2-amino-3,3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]butanamide
CID 119734224
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-2-phenylpropanamide
CID 134022161
(2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride
CID 119808562
2-tert-butylsulfanyl-N-[[2-(diethylaminomethyl)phenyl]methyl]acetamide
CID 134022151

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide (CID 119836094) is (2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide is CCN(CC)Cc1ccccc1CNC(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide?
The InChIKey is HFMQCORXKWTBIH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H31N3O/c1-6-21(7-2)13-15-11-9-8-10-14(15)12-20-17(22)16(19)18(3,4)5/h8-11,16H,6-7,12-13,19H2,1-5H3,(H,20,22)/t16-/m1/s1.
What are the key properties of (2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide?
(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide has a molecular weight of 305.47 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 119836094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).