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

C17H29N3O — CID 61259162

IUPAC(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C17H29N3O/c1-5-20(6-2)12-15-10-8-7-9-14(15)11-19-17(21)16(18)13(3)4/h7-10,13,16H,5-6,11-12,18H2,1-4H3,(H,19,21)/t16-/m0/s1
InChIKeyRNSXGKCUPLCKER-INIZCTEOSA-N
MW291.44 g/mol
LogP2.13
Rot. Bonds8

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

(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide (PubChem CID 61259162) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is (2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide
PubChem CID61259162
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C17H29N3O/c1-5-20(6-2)12-15-10-8-7-9-14(15)11-19-17(21)16(18)13(3)4/h7-10,13,16H,5-6,11-12,18H2,1-4H3,(H,19,21)/t16-/m0/s1
InChIKeyRNSXGKCUPLCKER-INIZCTEOSA-N
XLogP2.13
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 119836094
2-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]propanamide
CID 43346662
3-[[2-(diethylaminomethyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 114897128
4-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylbutanamide
CID 80542266
2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid
CID 81318494
2-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide;dihydrochloride
CID 119835831
N-[[2-(diethylaminomethyl)phenyl]methyl]propanamide
CID 60674556
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
1-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119836037
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(2-propan-2-yloxyphenyl)methyl]urea
CID 55931991
1-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 81171767

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide (CID 61259162) is (2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide is CCN(CC)Cc1ccccc1CNC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide?
The InChIKey is RNSXGKCUPLCKER-INIZCTEOSA-N. The full InChI is InChI=1S/C17H29N3O/c1-5-20(6-2)12-15-10-8-7-9-14(15)11-19-17(21)16(18)13(3)4/h7-10,13,16H,5-6,11-12,18H2,1-4H3,(H,19,21)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide?
(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide has a molecular weight of 291.44 g/mol, XLogP of 2.13, 8 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-methylbutanamide is sourced from PubChem (CID 61259162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).