cyclohexanamine;3-[4-(3-phenylpropoxy)phenyl]butanoic acid

C25H35NO3 — CID 45052898

IUPACcyclohexanamine;3-[4-(3-phenylpropoxy)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(OCCCc2ccccc2)cc1.NC1CCCCC1
InChIInChI=1S/C19H22O3.C6H13N/c1-15(14-19(20)21)17-9-11-18(12-10-17)22-13-5-8-16-6-3-2-4-7-16;7-6-4-2-1-3-5-6/h2-4,6-7,9-12,15H,5,8,13-14H2,1H3,(H,20,21);6H,1-5,7H2
InChIKeySYQLULMTQABGPU-UHFFFAOYSA-N
MW397.56 g/mol
LogP5.55
Rot. Bonds8

About cyclohexanamine;3-[4-(3-phenylpropoxy)phenyl]butanoic acid

cyclohexanamine;3-[4-(3-phenylpropoxy)phenyl]butanoic acid (PubChem CID 45052898) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is cyclohexanamine;3-[4-(3-phenylpropoxy)phenyl]butanoic acid.

Molecular Properties

Compound Namecyclohexanamine;3-[4-(3-phenylpropoxy)phenyl]butanoic acid
PubChem CID45052898
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Namecyclohexanamine;3-[4-(3-phenylpropoxy)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(OCCCc2ccccc2)cc1.NC1CCCCC1
InChIInChI=1S/C19H22O3.C6H13N/c1-15(14-19(20)21)17-9-11-18(12-10-17)22-13-5-8-16-6-3-2-4-7-16;7-6-4-2-1-3-5-6/h2-4,6-7,9-12,15H,5,8,13-14H2,1H3,(H,20,21);6H,1-5,7H2
InChIKeySYQLULMTQABGPU-UHFFFAOYSA-N
XLogP5.55
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cyclohexanamine;3-[4-(3-phenylpropoxy)phenyl]butanoic acid 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

1-butan-2-yl-4-(3-phenylpropoxy)benzene
CID 103601085
3-[4-(4-phenoxyphenoxy)phenyl]butanoic acid
CID 70842776
1-[4-(2-phenylethoxy)phenyl]ethanamine
CID 16785512
3-[4-(2-methylprop-2-enoxy)phenyl]butanoic acid
CID 83970856
(1S)-1-[4-(3-phenylpropoxy)phenyl]propan-1-ol
CID 78933443
1-butan-2-yl-4-(2-phenylethoxy)benzene
CID 90246528
2-methylpropane;3-phenylbutanoic acid;3-phenylpropanoic acid
CID 67823371
N-[1-[4-(3-phenylpropoxy)phenyl]ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
CID 13012151
4-[4-(3-phenylpropoxy)phenyl]butan-2-amine
CID 43094230
2-[2-[4-[4-(cyclohexylmethoxy)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 139887948
3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate
CID 4779106
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 51350137

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;3-[4-(3-phenylpropoxy)phenyl]butanoic acid?
The IUPAC name of cyclohexanamine;3-[4-(3-phenylpropoxy)phenyl]butanoic acid (CID 45052898) is cyclohexanamine;3-[4-(3-phenylpropoxy)phenyl]butanoic acid.
What is the SMILES notation for cyclohexanamine;3-[4-(3-phenylpropoxy)phenyl]butanoic acid?
The canonical SMILES for cyclohexanamine;3-[4-(3-phenylpropoxy)phenyl]butanoic acid is CC(CC(=O)O)c1ccc(OCCCc2ccccc2)cc1.NC1CCCCC1.
What is the InChIKey of cyclohexanamine;3-[4-(3-phenylpropoxy)phenyl]butanoic acid?
The InChIKey is SYQLULMTQABGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3.C6H13N/c1-15(14-19(20)21)17-9-11-18(12-10-17)22-13-5-8-16-6-3-2-4-7-16;7-6-4-2-1-3-5-6/h2-4,6-7,9-12,15H,5,8,13-14H2,1H3,(H,20,21);6H,1-5,7H2.
What are the key properties of cyclohexanamine;3-[4-(3-phenylpropoxy)phenyl]butanoic acid?
cyclohexanamine;3-[4-(3-phenylpropoxy)phenyl]butanoic acid has a molecular weight of 397.56 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;3-[4-(3-phenylpropoxy)phenyl]butanoic acid is sourced from PubChem (CID 45052898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).