2-amino-2-(2,3-dimethylphenyl)acetic acid;azane;1-(1-chloroethyl)-2,3-dimethylbenzene;2,3-dimethylbenzaldehyde;methane

C30H43ClN2O3 — CID 158708068

IUPAC2-amino-2-(2,3-dimethylphenyl)acetic acid;azane;1-(1-chloroethyl)-2,3-dimethylbenzene;2,3-dimethylbenzaldehyde;methane
SMILESC.Cc1cccc(C(C)Cl)c1C.Cc1cccc(C(N)C(=O)O)c1C.Cc1cccc(C=O)c1C.N
InChIInChI=1S/C10H13Cl.C10H13NO2.C9H10O.CH4.H3N/c1-7-5-4-6-10(8(7)2)9(3)11;1-6-4-3-5-8(7(6)2)9(11)10(12)13;1-7-4-3-5-9(6-10)8(7)2;;/h4-6,9H,1-3H3;3-5,9H,11H2,1-2H3,(H,12,13);3-6H,1-2H3;1H4;1H3
InChIKeyAVXPEUPHRZRLMJ-UHFFFAOYSA-N
MW515.14 g/mol
LogP7.91
Rot. Bonds4

About 2-amino-2-(2,3-dimethylphenyl)acetic acid;azane;1-(1-chloroethyl)-2,3-dimethylbenzene;2,3-dimethylbenzaldehyde;methane

2-amino-2-(2,3-dimethylphenyl)acetic acid;azane;1-(1-chloroethyl)-2,3-dimethylbenzene;2,3-dimethylbenzaldehyde;methane (PubChem CID 158708068) has the molecular formula C30H43ClN2O3 and a molecular weight of 515.14 g/mol. Its IUPAC name is 2-amino-2-(2,3-dimethylphenyl)acetic acid;azane;1-(1-chloroethyl)-2,3-dimethylbenzene;2,3-dimethylbenzaldehyde;methane.

Molecular Properties

Compound Name2-amino-2-(2,3-dimethylphenyl)acetic acid;azane;1-(1-chloroethyl)-2,3-dimethylbenzene;2,3-dimethylbenzaldehyde;methane
PubChem CID158708068
Molecular FormulaC30H43ClN2O3
Molecular Weight515.14 g/mol
Exact Mass514.30
IUPAC Name2-amino-2-(2,3-dimethylphenyl)acetic acid;azane;1-(1-chloroethyl)-2,3-dimethylbenzene;2,3-dimethylbenzaldehyde;methane
SMILESC.Cc1cccc(C(C)Cl)c1C.Cc1cccc(C(N)C(=O)O)c1C.Cc1cccc(C=O)c1C.N
InChIInChI=1S/C10H13Cl.C10H13NO2.C9H10O.CH4.H3N/c1-7-5-4-6-10(8(7)2)9(3)11;1-6-4-3-5-8(7(6)2)9(11)10(12)13;1-7-4-3-5-9(6-10)8(7)2;;/h4-6,9H,1-3H3;3-5,9H,11H2,1-2H3,(H,12,13);3-6H,1-2H3;1H4;1H3
InChIKeyAVXPEUPHRZRLMJ-UHFFFAOYSA-N
XLogP7.91
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.14
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethylbenzaldehyde;hydrazine
CID 158628869
2-amino-2-(2-chloro-3-methylphenyl)acetic acid;hydrochloride
CID 138109176
2-amino-2-(2-amino-3-methylphenyl)acetic acid
CID 55282841
benzaldehyde;2,3-dimethylbenzaldehyde
CID 174844516
2-amino-2-(2-ethenylphenyl)acetic acid
CID 55283582
2-amino-2-(2-methoxy-3-methylphenyl)acetic acid
CID 82400552
(2S)-2-(2,3-dimethylphenyl)propanoyl chloride
CID 177150078
methyl 2-chloro-2-(2,3-dimethylphenyl)acetate
CID 62225659
ethyl 2-(2,3-dimethylphenyl)-2-fluoroacetate
CID 79366968
2-aminopropanoic acid;2-chlorobenzaldehyde;copper
CID 175322684
2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 62396265
2-amino-2-(3-bromo-2,4-dimethylphenyl)acetic acid
CID 84805752

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2,3-dimethylphenyl)acetic acid;azane;1-(1-chloroethyl)-2,3-dimethylbenzene;2,3-dimethylbenzaldehyde;methane?
The IUPAC name of 2-amino-2-(2,3-dimethylphenyl)acetic acid;azane;1-(1-chloroethyl)-2,3-dimethylbenzene;2,3-dimethylbenzaldehyde;methane (CID 158708068) is 2-amino-2-(2,3-dimethylphenyl)acetic acid;azane;1-(1-chloroethyl)-2,3-dimethylbenzene;2,3-dimethylbenzaldehyde;methane.
What is the SMILES notation for 2-amino-2-(2,3-dimethylphenyl)acetic acid;azane;1-(1-chloroethyl)-2,3-dimethylbenzene;2,3-dimethylbenzaldehyde;methane?
The canonical SMILES for 2-amino-2-(2,3-dimethylphenyl)acetic acid;azane;1-(1-chloroethyl)-2,3-dimethylbenzene;2,3-dimethylbenzaldehyde;methane is C.Cc1cccc(C(C)Cl)c1C.Cc1cccc(C(N)C(=O)O)c1C.Cc1cccc(C=O)c1C.N.
What is the InChIKey of 2-amino-2-(2,3-dimethylphenyl)acetic acid;azane;1-(1-chloroethyl)-2,3-dimethylbenzene;2,3-dimethylbenzaldehyde;methane?
The InChIKey is AVXPEUPHRZRLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl.C10H13NO2.C9H10O.CH4.H3N/c1-7-5-4-6-10(8(7)2)9(3)11;1-6-4-3-5-8(7(6)2)9(11)10(12)13;1-7-4-3-5-9(6-10)8(7)2;;/h4-6,9H,1-3H3;3-5,9H,11H2,1-2H3,(H,12,13);3-6H,1-2H3;1H4;1H3.
What are the key properties of 2-amino-2-(2,3-dimethylphenyl)acetic acid;azane;1-(1-chloroethyl)-2,3-dimethylbenzene;2,3-dimethylbenzaldehyde;methane?
2-amino-2-(2,3-dimethylphenyl)acetic acid;azane;1-(1-chloroethyl)-2,3-dimethylbenzene;2,3-dimethylbenzaldehyde;methane has a molecular weight of 515.14 g/mol, XLogP of 7.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2,3-dimethylphenyl)acetic acid;azane;1-(1-chloroethyl)-2,3-dimethylbenzene;2,3-dimethylbenzaldehyde;methane is sourced from PubChem (CID 158708068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).