N-[[3-(aminomethyl)phenyl]methyl]-N-[(3-chlorophenyl)methyl]-1-cyclohexylmethanamine;2,2-difluoropropanoic acid

C25H33ClF2N2O2 — CID 142934256

IUPACN-[[3-(aminomethyl)phenyl]methyl]-N-[(3-chlorophenyl)methyl]-1-cyclohexylmethanamine;2,2-difluoropropanoic acid
SMILESCC(F)(F)C(=O)O.NCc1cccc(CN(Cc2cccc(Cl)c2)CC2CCCCC2)c1
InChIInChI=1S/C22H29ClN2.C3H4F2O2/c23-22-11-5-10-21(13-22)17-25(15-18-6-2-1-3-7-18)16-20-9-4-8-19(12-20)14-24;1-3(4,5)2(6)7/h4-5,8-13,18H,1-3,6-7,14-17,24H2;1H3,(H,6,7)
InChIKeyXCUOZQXIQGAFNF-UHFFFAOYSA-N
MW467.00 g/mol
LogP6.11
Rot. Bonds8

About N-[[3-(aminomethyl)phenyl]methyl]-N-[(3-chlorophenyl)methyl]-1-cyclohexylmethanamine;2,2-difluoropropanoic acid

N-[[3-(aminomethyl)phenyl]methyl]-N-[(3-chlorophenyl)methyl]-1-cyclohexylmethanamine;2,2-difluoropropanoic acid (PubChem CID 142934256) has the molecular formula C25H33ClF2N2O2 and a molecular weight of 467.00 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-N-[(3-chlorophenyl)methyl]-1-cyclohexylmethanamine;2,2-difluoropropanoic acid.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-N-[(3-chlorophenyl)methyl]-1-cyclohexylmethanamine;2,2-difluoropropanoic acid
PubChem CID142934256
Molecular FormulaC25H33ClF2N2O2
Molecular Weight467.00 g/mol
Exact Mass466.22
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-N-[(3-chlorophenyl)methyl]-1-cyclohexylmethanamine;2,2-difluoropropanoic acid
SMILESCC(F)(F)C(=O)O.NCc1cccc(CN(Cc2cccc(Cl)c2)CC2CCCCC2)c1
InChIInChI=1S/C22H29ClN2.C3H4F2O2/c23-22-11-5-10-21(13-22)17-25(15-18-6-2-1-3-7-18)16-20-9-4-8-19(12-20)14-24;1-3(4,5)2(6)7/h4-5,8-13,18H,1-3,6-7,14-17,24H2;1H3,(H,6,7)
InChIKeyXCUOZQXIQGAFNF-UHFFFAOYSA-N
XLogP6.11
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.00
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[[(3-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine
CID 142934612
acetic acid;(3-chlorophenyl)methanamine
CID 174881740
2-[(3-chlorophenyl)methyl-methylamino]cycloheptane-1-carboxylic acid
CID 63069357
[4-[[bis[(3-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;propanoic acid
CID 142934541
N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(3-chlorophenyl)methyl]-2,2-diphenylethanamine
CID 23848664
4-(3-chlorophenyl)-2-fluoro-2-methylbutanoic acid
CID 84726327
1-(3-chlorophenyl)-3-cyclopentylpropan-2-one
CID 62504262
N-[[4-(aminomethyl)phenyl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-cyclohexylmethanamine
CID 142934649
N-[[4-(aminomethyl)phenyl]methyl]-1-cyclohexyl-N-(furan-2-ylmethyl)methanamine
CID 142934657
2-[[3-(aminomethyl)phenyl]methyl-methylamino]-N-cyclohexylacetamide
CID 43248801
(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid
CID 156884066
2-(3-chlorophenyl)-1-piperidin-4-ylethanamine;2,2-difluoropropanoic acid;2,2,2-trifluoroacetic acid
CID 143151118

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-N-[(3-chlorophenyl)methyl]-1-cyclohexylmethanamine;2,2-difluoropropanoic acid?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-N-[(3-chlorophenyl)methyl]-1-cyclohexylmethanamine;2,2-difluoropropanoic acid (CID 142934256) is N-[[3-(aminomethyl)phenyl]methyl]-N-[(3-chlorophenyl)methyl]-1-cyclohexylmethanamine;2,2-difluoropropanoic acid.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-N-[(3-chlorophenyl)methyl]-1-cyclohexylmethanamine;2,2-difluoropropanoic acid?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-N-[(3-chlorophenyl)methyl]-1-cyclohexylmethanamine;2,2-difluoropropanoic acid is CC(F)(F)C(=O)O.NCc1cccc(CN(Cc2cccc(Cl)c2)CC2CCCCC2)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-N-[(3-chlorophenyl)methyl]-1-cyclohexylmethanamine;2,2-difluoropropanoic acid?
The InChIKey is XCUOZQXIQGAFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2.C3H4F2O2/c23-22-11-5-10-21(13-22)17-25(15-18-6-2-1-3-7-18)16-20-9-4-8-19(12-20)14-24;1-3(4,5)2(6)7/h4-5,8-13,18H,1-3,6-7,14-17,24H2;1H3,(H,6,7).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-N-[(3-chlorophenyl)methyl]-1-cyclohexylmethanamine;2,2-difluoropropanoic acid?
N-[[3-(aminomethyl)phenyl]methyl]-N-[(3-chlorophenyl)methyl]-1-cyclohexylmethanamine;2,2-difluoropropanoic acid has a molecular weight of 467.00 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-N-[(3-chlorophenyl)methyl]-1-cyclohexylmethanamine;2,2-difluoropropanoic acid is sourced from PubChem (CID 142934256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).