ethyl 6-[[(4-methylphenyl)-phenylmethyl]amino]hexanoate

C22H29NO2 — CID 56697030

IUPACethyl 6-[[(4-methylphenyl)-phenylmethyl]amino]hexanoate
SMILESCCOC(=O)CCCCCNC(c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C22H29NO2/c1-3-25-21(24)12-8-5-9-17-23-22(19-10-6-4-7-11-19)20-15-13-18(2)14-16-20/h4,6-7,10-11,13-16,22-23H,3,5,8-9,12,17H2,1-2H3
InChIKeyPSPYLKNXEBXPCN-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.80
Rot. Bonds10

About ethyl 6-[[(4-methylphenyl)-phenylmethyl]amino]hexanoate

ethyl 6-[[(4-methylphenyl)-phenylmethyl]amino]hexanoate (PubChem CID 56697030) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is ethyl 6-[[(4-methylphenyl)-phenylmethyl]amino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[[(4-methylphenyl)-phenylmethyl]amino]hexanoate
PubChem CID56697030
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Nameethyl 6-[[(4-methylphenyl)-phenylmethyl]amino]hexanoate
SMILESCCOC(=O)CCCCCNC(c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C22H29NO2/c1-3-25-21(24)12-8-5-9-17-23-22(19-10-6-4-7-11-19)20-15-13-18(2)14-16-20/h4,6-7,10-11,13-16,22-23H,3,5,8-9,12,17H2,1-2H3
InChIKeyPSPYLKNXEBXPCN-UHFFFAOYSA-N
XLogP4.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate
CID 4167460
ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate;hydrochloride
CID 163342772
N-[(4-methylphenyl)-phenylmethyl]octan-1-amine
CID 3847928
ethyl 6-(2-phenylpropylamino)hexanoate
CID 104591443
ethyl 4-[[(4-chlorophenyl)-(3-fluorophenyl)methyl]amino]butanoate
CID 134103865
methyl 4-[[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]butanoate
CID 8641186
N-[(R)-(4-methylphenyl)-phenylmethyl]propan-1-amine
CID 93032197
ethyl N-[(4-methylphenyl)-phenylmethyl]carbamate
CID 50917501
N-benzhydryldecan-1-amine
CID 57251579
ethyl 6-[(2-phenylacetyl)amino]hexanoate
CID 46844441
6-(4-methoxyphenyl)-N-[(4-methylphenyl)-phenylmethyl]hexan-1-amine
CID 118579652
ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
CID 19874399

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(4-methylphenyl)-phenylmethyl]amino]hexanoate?
The IUPAC name of ethyl 6-[[(4-methylphenyl)-phenylmethyl]amino]hexanoate (CID 56697030) is ethyl 6-[[(4-methylphenyl)-phenylmethyl]amino]hexanoate.
What is the SMILES notation for ethyl 6-[[(4-methylphenyl)-phenylmethyl]amino]hexanoate?
The canonical SMILES for ethyl 6-[[(4-methylphenyl)-phenylmethyl]amino]hexanoate is CCOC(=O)CCCCCNC(c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of ethyl 6-[[(4-methylphenyl)-phenylmethyl]amino]hexanoate?
The InChIKey is PSPYLKNXEBXPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-3-25-21(24)12-8-5-9-17-23-22(19-10-6-4-7-11-19)20-15-13-18(2)14-16-20/h4,6-7,10-11,13-16,22-23H,3,5,8-9,12,17H2,1-2H3.
What are the key properties of ethyl 6-[[(4-methylphenyl)-phenylmethyl]amino]hexanoate?
ethyl 6-[[(4-methylphenyl)-phenylmethyl]amino]hexanoate has a molecular weight of 339.48 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(4-methylphenyl)-phenylmethyl]amino]hexanoate is sourced from PubChem (CID 56697030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).