benzoic acid;N-benzyl-N-ethylethanamine

C18H23NO2 — CID 86113086

IUPACbenzoic acid;N-benzyl-N-ethylethanamine
SMILESCCN(CC)Cc1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C11H17N.C7H6O2/c1-3-12(4-2)10-11-8-6-5-7-9-11;8-7(9)6-4-2-1-3-5-6/h5-9H,3-4,10H2,1-2H3;1-5H,(H,8,9)
InChIKeyNPCKHAHSJUGGQE-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.91
Rot. Bonds5

About benzoic acid;N-benzyl-N-ethylethanamine

benzoic acid;N-benzyl-N-ethylethanamine (PubChem CID 86113086) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is benzoic acid;N-benzyl-N-ethylethanamine.

Molecular Properties

Compound Namebenzoic acid;N-benzyl-N-ethylethanamine
PubChem CID86113086
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Namebenzoic acid;N-benzyl-N-ethylethanamine
SMILESCCN(CC)Cc1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C11H17N.C7H6O2/c1-3-12(4-2)10-11-8-6-5-7-9-11;8-7(9)6-4-2-1-3-5-6/h5-9H,3-4,10H2,1-2H3;1-5H,(H,8,9)
InChIKeyNPCKHAHSJUGGQE-UHFFFAOYSA-N
XLogP3.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
N-benzyl-N-ethylethanamine;ethene
CID 174895763
N-benzyl-N-ethylethanamine;methanethiol
CID 142975470
3-[[ethyl(2-methoxyethyl)amino]methyl]benzoic acid
CID 55136245
3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 82165856
3-[benzyl(ethyl)carbamoyl]benzoic acid
CID 43452784
3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
CID 56590718
benzyl(diethylamino)carbamic acid
CID 151208829
2-[benzyl(phenacyl)amino]-1-phenylethanone;hydrobromide
CID 14149400
4-(dibenzylcarbamoyl)benzoic acid
CID 67563328
1-[4-(diethylaminomethyl)phenyl]ethanone
CID 11571995
3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]benzoic acid
CID 82183854

Frequently Asked Questions

What is the IUPAC name of benzoic acid;N-benzyl-N-ethylethanamine?
The IUPAC name of benzoic acid;N-benzyl-N-ethylethanamine (CID 86113086) is benzoic acid;N-benzyl-N-ethylethanamine.
What is the SMILES notation for benzoic acid;N-benzyl-N-ethylethanamine?
The canonical SMILES for benzoic acid;N-benzyl-N-ethylethanamine is CCN(CC)Cc1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;N-benzyl-N-ethylethanamine?
The InChIKey is NPCKHAHSJUGGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N.C7H6O2/c1-3-12(4-2)10-11-8-6-5-7-9-11;8-7(9)6-4-2-1-3-5-6/h5-9H,3-4,10H2,1-2H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;N-benzyl-N-ethylethanamine?
benzoic acid;N-benzyl-N-ethylethanamine has a molecular weight of 285.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;N-benzyl-N-ethylethanamine is sourced from PubChem (CID 86113086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).