methyl 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoate

C17H26N2O2 — CID 79114920

IUPACmethyl 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoate
SMILESCOC(=O)C(CN(C)C1CCC(N)CC1)c1ccccc1
InChIInChI=1S/C17H26N2O2/c1-19(15-10-8-14(18)9-11-15)12-16(17(20)21-2)13-6-4-3-5-7-13/h3-7,14-16H,8-12,18H2,1-2H3
InChIKeyODFXXZZRKAQCFZ-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.14
Rot. Bonds5

About methyl 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoate

methyl 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoate (PubChem CID 79114920) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is methyl 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoate
PubChem CID79114920
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Namemethyl 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoate
SMILESCOC(=O)C(CN(C)C1CCC(N)CC1)c1ccccc1
InChIInChI=1S/C17H26N2O2/c1-19(15-10-8-14(18)9-11-15)12-16(17(20)21-2)13-6-4-3-5-7-13/h3-7,14-16H,8-12,18H2,1-2H3
InChIKeyODFXXZZRKAQCFZ-UHFFFAOYSA-N
XLogP2.14
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoic acid
CID 79120845
methyl 3-[cyclopropylmethyl(methyl)amino]-2-phenylpropanoate
CID 64566456
methyl 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-phenylpropanoate
CID 64565043
methyl 3-[cyclobutylmethyl(methyl)amino]-2-phenylpropanoate
CID 64567717
methyl 3-[2-[cyclopropyl(methyl)amino]ethylamino]-2-phenylpropanoate
CID 64559421
methyl 3-[cyclopropylmethyl(propan-2-yl)amino]-2-phenylpropanoate
CID 64567315
3-[cyclopentyl(methyl)amino]-2-phenylpropanoic acid
CID 55146888
methyl 3-[ethyl(methyl)amino]-2-phenylpropanoate
CID 64567687
methyl 3-[(2-amino-1-cyclopropylethyl)-methylamino]-2-phenylpropanoate
CID 116653047
methyl 2-[cyclopropyl(methyl)amino]-2-phenylacetate
CID 116857387
methyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate
CID 64567726
methyl 3-[bis(2-hydroxyethyl)amino]-2-phenylpropanoate
CID 64565444

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoate?
The IUPAC name of methyl 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoate (CID 79114920) is methyl 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoate.
What is the SMILES notation for methyl 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoate?
The canonical SMILES for methyl 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoate is COC(=O)C(CN(C)C1CCC(N)CC1)c1ccccc1.
What is the InChIKey of methyl 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoate?
The InChIKey is ODFXXZZRKAQCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-19(15-10-8-14(18)9-11-15)12-16(17(20)21-2)13-6-4-3-5-7-13/h3-7,14-16H,8-12,18H2,1-2H3.
What are the key properties of methyl 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoate?
methyl 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoate has a molecular weight of 290.41 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoate is sourced from PubChem (CID 79114920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).