2-benzhydryloxy-N,N-dimethylethanamine;undec-10-enoic acid

C28H41NO3 — CID 19933775

IUPAC2-benzhydryloxy-N,N-dimethylethanamine;undec-10-enoic acid
SMILESC=CCCCCCCCCC(=O)O.CN(C)CCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H21NO.C11H20O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-2-3-4-5-6-7-8-9-10-11(12)13/h3-12,17H,13-14H2,1-2H3;2H,1,3-10H2,(H,12,13)
InChIKeyFQQVDRYJBXDYAO-UHFFFAOYSA-N
MW439.64 g/mol
LogP6.73
Rot. Bonds15

About 2-benzhydryloxy-N,N-dimethylethanamine;undec-10-enoic acid

2-benzhydryloxy-N,N-dimethylethanamine;undec-10-enoic acid (PubChem CID 19933775) has the molecular formula C28H41NO3 and a molecular weight of 439.64 g/mol. Its IUPAC name is 2-benzhydryloxy-N,N-dimethylethanamine;undec-10-enoic acid.

Molecular Properties

Compound Name2-benzhydryloxy-N,N-dimethylethanamine;undec-10-enoic acid
PubChem CID19933775
Molecular FormulaC28H41NO3
Molecular Weight439.64 g/mol
Exact Mass439.31
IUPAC Name2-benzhydryloxy-N,N-dimethylethanamine;undec-10-enoic acid
SMILESC=CCCCCCCCCC(=O)O.CN(C)CCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H21NO.C11H20O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-2-3-4-5-6-7-8-9-10-11(12)13/h3-12,17H,13-14H2,1-2H3;2H,1,3-10H2,(H,12,13)
InChIKeyFQQVDRYJBXDYAO-UHFFFAOYSA-N
XLogP6.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzhydryloxy-N,N-dimethylethanamine;perchloric acid
CID 71349931
4-[(S)-2-(dimethylamino)ethoxy-phenylmethyl]phenol
CID 99923178
tritriacont-32-enoic acid
CID 54063641
octadec-17-enoic acid
CID 5312444
nonadec-18-enoic acid
CID 543857
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
2-[(4-methoxyphenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 10669
benzylbenzene;hex-5-enoic acid
CID 70412455
4-[methyl(undec-10-enoyl)amino]butanoic acid
CID 10016696
N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]ethanamine;hydrochloride
CID 76974743
2-[(S)-(3,4-dimethylphenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 1224093
2-[(2,6-diethylphenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 171986365

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryloxy-N,N-dimethylethanamine;undec-10-enoic acid?
The IUPAC name of 2-benzhydryloxy-N,N-dimethylethanamine;undec-10-enoic acid (CID 19933775) is 2-benzhydryloxy-N,N-dimethylethanamine;undec-10-enoic acid.
What is the SMILES notation for 2-benzhydryloxy-N,N-dimethylethanamine;undec-10-enoic acid?
The canonical SMILES for 2-benzhydryloxy-N,N-dimethylethanamine;undec-10-enoic acid is C=CCCCCCCCCC(=O)O.CN(C)CCOC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryloxy-N,N-dimethylethanamine;undec-10-enoic acid?
The InChIKey is FQQVDRYJBXDYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO.C11H20O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-2-3-4-5-6-7-8-9-10-11(12)13/h3-12,17H,13-14H2,1-2H3;2H,1,3-10H2,(H,12,13).
What are the key properties of 2-benzhydryloxy-N,N-dimethylethanamine;undec-10-enoic acid?
2-benzhydryloxy-N,N-dimethylethanamine;undec-10-enoic acid has a molecular weight of 439.64 g/mol, XLogP of 6.73, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryloxy-N,N-dimethylethanamine;undec-10-enoic acid is sourced from PubChem (CID 19933775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).