(2S)-2-(aminomethylamino)-3-(2-methylphenyl)propanamide

C11H17N3O — CID 142008775

IUPAC(2S)-2-(aminomethylamino)-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1C[C@H](NCN)C(N)=O
InChIInChI=1S/C11H17N3O/c1-8-4-2-3-5-9(8)6-10(11(13)15)14-7-12/h2-5,10,14H,6-7,12H2,1H3,(H2,13,15)/t10-/m0/s1
InChIKeySUBOKTPLBOFKMM-JTQLQIEISA-N
MW207.28 g/mol
LogP-0.10
Rot. Bonds5

About (2S)-2-(aminomethylamino)-3-(2-methylphenyl)propanamide

(2S)-2-(aminomethylamino)-3-(2-methylphenyl)propanamide (PubChem CID 142008775) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is (2S)-2-(aminomethylamino)-3-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(aminomethylamino)-3-(2-methylphenyl)propanamide
PubChem CID142008775
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name(2S)-2-(aminomethylamino)-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1C[C@H](NCN)C(N)=O
InChIInChI=1S/C11H17N3O/c1-8-4-2-3-5-9(8)6-10(11(13)15)14-7-12/h2-5,10,14H,6-7,12H2,1H3,(H2,13,15)/t10-/m0/s1
InChIKeySUBOKTPLBOFKMM-JTQLQIEISA-N
XLogP-0.10
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-methyl-3-(2-methylphenyl)propanoyl chloride
CID 42328007
ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate
CID 125424870
4-amino-3-methyl-1-(2-methylphenyl)butan-2-one
CID 116564539
(3R)-3-hydroxy-4-(2-methylphenyl)butanoic acid
CID 67621465
(2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide
CID 59428659
(2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-3-(4-hydroxy-2-methylphenyl)propanamide
CID 56985901
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
(2R)-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 39237237
N-[1-(2-methylphenyl)propan-2-yl]acetamide
CID 541803
2-(aminomethyl)-N,N-dimethyl-3-(2-methylphenyl)propanamide
CID 62081363
4-(aminomethyl)-5-(2-methylphenyl)pentanoic acid
CID 112517831
N-methyl-2-[1-(2-methylphenyl)propan-2-ylamino]acetamide
CID 115706820

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethylamino)-3-(2-methylphenyl)propanamide?
The IUPAC name of (2S)-2-(aminomethylamino)-3-(2-methylphenyl)propanamide (CID 142008775) is (2S)-2-(aminomethylamino)-3-(2-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(aminomethylamino)-3-(2-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-(aminomethylamino)-3-(2-methylphenyl)propanamide is Cc1ccccc1C[C@H](NCN)C(N)=O.
What is the InChIKey of (2S)-2-(aminomethylamino)-3-(2-methylphenyl)propanamide?
The InChIKey is SUBOKTPLBOFKMM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17N3O/c1-8-4-2-3-5-9(8)6-10(11(13)15)14-7-12/h2-5,10,14H,6-7,12H2,1H3,(H2,13,15)/t10-/m0/s1.
What are the key properties of (2S)-2-(aminomethylamino)-3-(2-methylphenyl)propanamide?
(2S)-2-(aminomethylamino)-3-(2-methylphenyl)propanamide has a molecular weight of 207.28 g/mol, XLogP of -0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(aminomethylamino)-3-(2-methylphenyl)propanamide is sourced from PubChem (CID 142008775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).