(2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide

C13H21N3O — CID 100959272

IUPAC(2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide
SMILESCNCCNC(=O)[C@H](Cc1ccccc1)NC
InChIInChI=1S/C13H21N3O/c1-14-8-9-16-13(17)12(15-2)10-11-6-4-3-5-7-11/h3-7,12,14-15H,8-10H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyURPFAQCFINTYIE-LBPRGKRZSA-N
MW235.33 g/mol
LogP0.15
Rot. Bonds7

About (2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide

(2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide (PubChem CID 100959272) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide
PubChem CID100959272
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide
SMILESCNCCNC(=O)[C@H](Cc1ccccc1)NC
InChIInChI=1S/C13H21N3O/c1-14-8-9-16-13(17)12(15-2)10-11-6-4-3-5-7-11/h3-7,12,14-15H,8-10H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyURPFAQCFINTYIE-LBPRGKRZSA-N
XLogP0.15
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)-N-[6-(methylamino)hexyl]-3-phenylpropanamide
CID 172626022
(2R)-N-ethyl-2-(methylamino)-3-phenylpropanamide
CID 10608375
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
2-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 70669722
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
3-benzyl-N-[2-(methylamino)ethyl]-4-phenylbutanamide;hydrochloride
CID 119502706
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
(2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-(methylamino)-3-phenylpropanamide
CID 70540620
3-(methylamino)-2-oxo-4-phenyl-N-propylbutanamide
CID 23598872
methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid
CID 163483257
2-[[2-(methylamino)-3-phenylpropanoyl]amino]butanamide
CID 174410015
2-[(2-fluorophenyl)sulfonylamino]-N-[3-(methylamino)propyl]-3-phenylpropanamide
CID 119430209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide (CID 100959272) is (2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide is CNCCNC(=O)[C@H](Cc1ccccc1)NC.
What is the InChIKey of (2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide?
The InChIKey is URPFAQCFINTYIE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21N3O/c1-14-8-9-16-13(17)12(15-2)10-11-6-4-3-5-7-11/h3-7,12,14-15H,8-10H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide?
(2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide has a molecular weight of 235.33 g/mol, XLogP of 0.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 100959272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).