3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoic acid

C16H24N2O2 — CID 79120845

IUPAC3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoic acid
SMILESCN(CC(C(=O)O)c1ccccc1)C1CCC(N)CC1
InChIInChI=1S/C16H24N2O2/c1-18(14-9-7-13(17)8-10-14)11-15(16(19)20)12-5-3-2-4-6-12/h2-6,13-15H,7-11,17H2,1H3,(H,19,20)
InChIKeySCFUIVCEHIPDOI-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.06
Rot. Bonds5

About 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoic acid

3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoic acid (PubChem CID 79120845) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoic acid
PubChem CID79120845
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoic acid
SMILESCN(CC(C(=O)O)c1ccccc1)C1CCC(N)CC1
InChIInChI=1S/C16H24N2O2/c1-18(14-9-7-13(17)8-10-14)11-15(16(19)20)12-5-3-2-4-6-12/h2-6,13-15H,7-11,17H2,1H3,(H,19,20)
InChIKeySCFUIVCEHIPDOI-UHFFFAOYSA-N
XLogP2.06
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoate
CID 79114920
3-[cyclopentyl(methyl)amino]-2-phenylpropanoic acid
CID 55146888
3-[(4-aminocyclohexyl)-methylamino]-2-methylpropanoic acid
CID 79121669
3-[(2-hydroxycyclohexyl)-methylamino]-2-phenylpropanoic acid
CID 102632745
3-[cyclopentyl(ethyl)amino]-2-phenylpropanoic acid
CID 63067063
2-[2-[[(4-aminocyclohexyl)-methylamino]methyl]phenyl]acetic acid
CID 115463093
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-phenylpropanoic acid
CID 63275293
3-[(2-amino-2-oxoethyl)-cyclopentylamino]-2-phenylpropanoic acid
CID 64567098
N-(4-aminocyclohexyl)-2-phenylbutanamide
CID 43653055
3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-phenylpropanoic acid
CID 64567705
3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanoic acid
CID 63707876
N-(4-aminocyclohexyl)-N-methyl-2-phenylacetamide
CID 79121383

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoic acid (CID 79120845) is 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoic acid is CN(CC(C(=O)O)c1ccccc1)C1CCC(N)CC1.
What is the InChIKey of 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoic acid?
The InChIKey is SCFUIVCEHIPDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-18(14-9-7-13(17)8-10-14)11-15(16(19)20)12-5-3-2-4-6-12/h2-6,13-15H,7-11,17H2,1H3,(H,19,20).
What are the key properties of 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoic acid?
3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 79120845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).