2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;phenylmethanamine

C25H45N3O4 — CID 70544176

IUPAC2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;phenylmethanamine
SMILESCCN(CC)CCC(CCCC(=O)O)(CCN(CC)CC)C(=O)O.NCc1ccccc1
InChIInChI=1S/C18H36N2O4.C7H9N/c1-5-19(6-2)14-12-18(17(23)24,11-9-10-16(21)22)13-15-20(7-3)8-4;8-6-7-4-2-1-3-5-7/h5-15H2,1-4H3,(H,21,22)(H,23,24);1-5H,6,8H2
InChIKeyJYLQLFVHAFXJRB-UHFFFAOYSA-N
MW451.65 g/mol
LogP3.92
Rot. Bonds16

About 2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;phenylmethanamine

2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;phenylmethanamine (PubChem CID 70544176) has the molecular formula C25H45N3O4 and a molecular weight of 451.65 g/mol. Its IUPAC name is 2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;phenylmethanamine.

Molecular Properties

Compound Name2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;phenylmethanamine
PubChem CID70544176
Molecular FormulaC25H45N3O4
Molecular Weight451.65 g/mol
Exact Mass451.34
IUPAC Name2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;phenylmethanamine
SMILESCCN(CC)CCC(CCCC(=O)O)(CCN(CC)CC)C(=O)O.NCc1ccccc1
InChIInChI=1S/C18H36N2O4.C7H9N/c1-5-19(6-2)14-12-18(17(23)24,11-9-10-16(21)22)13-15-20(7-3)8-4;8-6-7-4-2-1-3-5-7/h5-15H2,1-4H3,(H,21,22)(H,23,24);1-5H,6,8H2
InChIKeyJYLQLFVHAFXJRB-UHFFFAOYSA-N
XLogP3.92
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.65
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine;N,N-dimethyl-1-phenylmethanamine
CID 70638698
heptanoic acid;methane;phenylmethanamine
CID 158877001
5,5,5-tris[3-(aminomethyl)phenyl]pentanoic acid
CID 174747028
2,2-bis(3-aminopropyl)hexanedioic acid
CID 88846821
2,2-dibenzylnonanedioic acid
CID 54417441
sodium;3-[4-[6-(diethylamino)hexyl]phenyl]propanoic acid;hydride;3-phenylpropanoic acid
CID 173367793
(Z)-octadec-9-enoic acid;phenylmethanamine
CID 56592825
4-(N-ethylanilino)butanoic acid
CID 11390560
ethane;phenylmethanamine;vanadium
CID 158602574
2,2-dibenzyltetradecanoic acid
CID 174897332
6-amino-5-methyl-5-phenylhexanoic acid
CID 146308084
5-[ethyl(2-phenylethyl)amino]-5-oxopentanoic acid
CID 54875421

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;phenylmethanamine?
The IUPAC name of 2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;phenylmethanamine (CID 70544176) is 2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;phenylmethanamine.
What is the SMILES notation for 2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;phenylmethanamine?
The canonical SMILES for 2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;phenylmethanamine is CCN(CC)CCC(CCCC(=O)O)(CCN(CC)CC)C(=O)O.NCc1ccccc1.
What is the InChIKey of 2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;phenylmethanamine?
The InChIKey is JYLQLFVHAFXJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O4.C7H9N/c1-5-19(6-2)14-12-18(17(23)24,11-9-10-16(21)22)13-15-20(7-3)8-4;8-6-7-4-2-1-3-5-7/h5-15H2,1-4H3,(H,21,22)(H,23,24);1-5H,6,8H2.
What are the key properties of 2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;phenylmethanamine?
2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;phenylmethanamine has a molecular weight of 451.65 g/mol, XLogP of 3.92, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;phenylmethanamine is sourced from PubChem (CID 70544176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).