(2S)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-methylpentanamide

C17H29N3O — CID 61172861

IUPAC(2S)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)N(CC)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C17H29N3O/c1-6-13(3)16(18)17(21)20(7-2)12-14-8-10-15(11-9-14)19(4)5/h8-11,13,16H,6-7,12,18H2,1-5H3/t13?,16-/m0/s1
InChIKeyVFSGQGRCUZGBJT-VYIIXAMBSA-N
MW291.44 g/mol
LogP2.47
Rot. Bonds7

About (2S)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-methylpentanamide

(2S)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-methylpentanamide (PubChem CID 61172861) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-methylpentanamide
PubChem CID61172861
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name(2S)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)N(CC)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C17H29N3O/c1-6-13(3)16(18)17(21)20(7-2)12-14-8-10-15(11-9-14)19(4)5/h8-11,13,16H,6-7,12,18H2,1-5H3/t13?,16-/m0/s1
InChIKeyVFSGQGRCUZGBJT-VYIIXAMBSA-N
XLogP2.47
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide
CID 54995849
2-amino-N-benzyl-N-ethyl-3-methylpentanamide;hydrochloride
CID 119674320
N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-2-methylpropanamide
CID 60682717
3-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-2-methylpropanamide
CID 62669455
(2S)-2-amino-N-ethyl-3-methyl-N-[(3-methylphenyl)methyl]pentanamide
CID 61173742
(2S)-2-amino-N-ethyl-N-[(3-fluorophenyl)methyl]-3-methylpentanamide
CID 61173559
(2S,3S)-2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-propylpentanamide
CID 61163539
(2S)-2-amino-N-ethyl-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 61163391
(2S)-2-amino-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpropanamide
CID 99703454
2-amino-N-(2-amino-2-oxoethyl)-N-[(4-bromophenyl)methyl]-3-methylpentanamide
CID 60963304
(2S,3S)-2-amino-N-benzyl-N-(2-hydroxyethyl)-3-methylpentanamide
CID 61164685
(2R)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N,3-dimethylbutanamide
CID 79013489

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-methylpentanamide (CID 61172861) is (2S)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-methylpentanamide is CCC(C)[C@H](N)C(=O)N(CC)Cc1ccc(N(C)C)cc1.
What is the InChIKey of (2S)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-methylpentanamide?
The InChIKey is VFSGQGRCUZGBJT-VYIIXAMBSA-N. The full InChI is InChI=1S/C17H29N3O/c1-6-13(3)16(18)17(21)20(7-2)12-14-8-10-15(11-9-14)19(4)5/h8-11,13,16H,6-7,12,18H2,1-5H3/t13?,16-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-methylpentanamide?
(2S)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-methylpentanamide has a molecular weight of 291.44 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-methylpentanamide is sourced from PubChem (CID 61172861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).