methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate

C22H29ClN2O2 — CID 135138934

IUPACmethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCNc1ccc(C(c2ccc(C)c(CCl)c2)C(C)(C)C(=O)OC)c(C)c1N
InChIInChI=1S/C22H29ClN2O2/c1-13-7-8-15(11-16(13)12-23)19(22(3,4)21(26)27-6)17-9-10-18(25-5)20(24)14(17)2/h7-11,19,25H,12,24H2,1-6H3
InChIKeyUSEWCNVANQNQHS-UHFFFAOYSA-N
MW388.94 g/mol
LogP5.00
Rot. Bonds6

About methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate

methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate (PubChem CID 135138934) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
PubChem CID135138934
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Namemethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCNc1ccc(C(c2ccc(C)c(CCl)c2)C(C)(C)C(=O)OC)c(C)c1N
InChIInChI=1S/C22H29ClN2O2/c1-13-7-8-15(11-16(13)12-23)19(22(3,4)21(26)27-6)17-9-10-18(25-5)20(24)14(17)2/h7-11,19,25H,12,24H2,1-6H3
InChIKeyUSEWCNVANQNQHS-UHFFFAOYSA-N
XLogP5.00
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
CID 145208416
Ethyl 3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
CID 146412945
Ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
CID 155178977
4-Chloro-4-[3-(ethylamino)-4-phenylphenyl]butanoic acid
CID 21525937
3-Chloro-4-[3-(ethylamino)-4-phenylphenyl]butanoic acid
CID 21526147
Methyl 3-[3-methyl-4-[3-(methylamino)phenyl]phenyl]propanoate
CID 67272041
methyl 3-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate
CID 118310345
methyl 3-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate
CID 118310348
Methyl 3-[3-amino-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl]propanoate
CID 118310351
methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate
CID 118310607
methyl 3-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate
CID 118310609
Methyl 3-[5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl]propanoate
CID 118310610

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate (CID 135138934) is methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate is CNc1ccc(C(c2ccc(C)c(CCl)c2)C(C)(C)C(=O)OC)c(C)c1N.
What is the InChIKey of methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The InChIKey is USEWCNVANQNQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O2/c1-13-7-8-15(11-16(13)12-23)19(22(3,4)21(26)27-6)17-9-10-18(25-5)20(24)14(17)2/h7-11,19,25H,12,24H2,1-6H3.
What are the key properties of methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate has a molecular weight of 388.94 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 135138934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).