decanoic acid;N-methyl-3-phenyl-3-(3-propylphenoxy)propan-1-amine

C29H45NO3 — CID 10253513

IUPACdecanoic acid;N-methyl-3-phenyl-3-(3-propylphenoxy)propan-1-amine
SMILESCCCCCCCCCC(=O)O.CCCc1cccc(OC(CCNC)c2ccccc2)c1
InChIInChI=1S/C19H25NO.C10H20O2/c1-3-8-16-9-7-12-18(15-16)21-19(13-14-20-2)17-10-5-4-6-11-17;1-2-3-4-5-6-7-8-9-10(11)12/h4-7,9-12,15,19-20H,3,8,13-14H2,1-2H3;2-9H2,1H3,(H,11,12)
InChIKeyDQLIFZVDLKQKRB-UHFFFAOYSA-N
MW455.68 g/mol
LogP7.58
Rot. Bonds16

About decanoic acid;N-methyl-3-phenyl-3-(3-propylphenoxy)propan-1-amine

decanoic acid;N-methyl-3-phenyl-3-(3-propylphenoxy)propan-1-amine (PubChem CID 10253513) has the molecular formula C29H45NO3 and a molecular weight of 455.68 g/mol. Its IUPAC name is decanoic acid;N-methyl-3-phenyl-3-(3-propylphenoxy)propan-1-amine.

Molecular Properties

Compound Namedecanoic acid;N-methyl-3-phenyl-3-(3-propylphenoxy)propan-1-amine
PubChem CID10253513
Molecular FormulaC29H45NO3
Molecular Weight455.68 g/mol
Exact Mass455.34
IUPAC Namedecanoic acid;N-methyl-3-phenyl-3-(3-propylphenoxy)propan-1-amine
SMILESCCCCCCCCCC(=O)O.CCCc1cccc(OC(CCNC)c2ccccc2)c1
InChIInChI=1S/C19H25NO.C10H20O2/c1-3-8-16-9-7-12-18(15-16)21-19(13-14-20-2)17-10-5-4-6-11-17;1-2-3-4-5-6-7-8-9-10(11)12/h4-7,9-12,15,19-20H,3,8,13-14H2,1-2H3;2-9H2,1H3,(H,11,12)
InChIKeyDQLIFZVDLKQKRB-UHFFFAOYSA-N
XLogP7.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.68
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze decanoic acid;N-methyl-3-phenyl-3-(3-propylphenoxy)propan-1-amine 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

4-[3-(4-hydroxybutyl)-5-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol
CID 90229960
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
3-(3-methoxyphenyl)propanoic acid;2-phenoxyundecanoic acid
CID 70199280
3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
CID 23121759
3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
CID 23121635
[3-[3-(2-hydroxyethyl)phenoxy]-3-phenylpropyl] N-methylcarbamate
CID 138560407
3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid
CID 12807456
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
phenoxybenzene;tetradecanoic acid
CID 175422794
4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol
CID 90229708
3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid
CID 11501554

Frequently Asked Questions

What is the IUPAC name of decanoic acid;N-methyl-3-phenyl-3-(3-propylphenoxy)propan-1-amine?
The IUPAC name of decanoic acid;N-methyl-3-phenyl-3-(3-propylphenoxy)propan-1-amine (CID 10253513) is decanoic acid;N-methyl-3-phenyl-3-(3-propylphenoxy)propan-1-amine.
What is the SMILES notation for decanoic acid;N-methyl-3-phenyl-3-(3-propylphenoxy)propan-1-amine?
The canonical SMILES for decanoic acid;N-methyl-3-phenyl-3-(3-propylphenoxy)propan-1-amine is CCCCCCCCCC(=O)O.CCCc1cccc(OC(CCNC)c2ccccc2)c1.
What is the InChIKey of decanoic acid;N-methyl-3-phenyl-3-(3-propylphenoxy)propan-1-amine?
The InChIKey is DQLIFZVDLKQKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO.C10H20O2/c1-3-8-16-9-7-12-18(15-16)21-19(13-14-20-2)17-10-5-4-6-11-17;1-2-3-4-5-6-7-8-9-10(11)12/h4-7,9-12,15,19-20H,3,8,13-14H2,1-2H3;2-9H2,1H3,(H,11,12).
What are the key properties of decanoic acid;N-methyl-3-phenyl-3-(3-propylphenoxy)propan-1-amine?
decanoic acid;N-methyl-3-phenyl-3-(3-propylphenoxy)propan-1-amine has a molecular weight of 455.68 g/mol, XLogP of 7.58, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decanoic acid;N-methyl-3-phenyl-3-(3-propylphenoxy)propan-1-amine is sourced from PubChem (CID 10253513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).