hexanedioic acid;2-[N-(2-hydroxyethyl)-4-methylanilino]ethanol

C17H27NO6 — CID 170852974

IUPAChexanedioic acid;2-[N-(2-hydroxyethyl)-4-methylanilino]ethanol
SMILESCc1ccc(N(CCO)CCO)cc1.O=C(O)CCCCC(=O)O
InChIInChI=1S/C11H17NO2.C6H10O4/c1-10-2-4-11(5-3-10)12(6-8-13)7-9-14;7-5(8)3-1-2-4-6(9)10/h2-5,13-14H,6-9H2,1H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyXEXQFVAGRVHTDJ-UHFFFAOYSA-N
MW341.40 g/mol
LogP1.50
Rot. Bonds10

About hexanedioic acid;2-[N-(2-hydroxyethyl)-4-methylanilino]ethanol

hexanedioic acid;2-[N-(2-hydroxyethyl)-4-methylanilino]ethanol (PubChem CID 170852974) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is hexanedioic acid;2-[N-(2-hydroxyethyl)-4-methylanilino]ethanol.

Molecular Properties

Compound Namehexanedioic acid;2-[N-(2-hydroxyethyl)-4-methylanilino]ethanol
PubChem CID170852974
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Namehexanedioic acid;2-[N-(2-hydroxyethyl)-4-methylanilino]ethanol
SMILESCc1ccc(N(CCO)CCO)cc1.O=C(O)CCCCC(=O)O
InChIInChI=1S/C11H17NO2.C6H10O4/c1-10-2-4-11(5-3-10)12(6-8-13)7-9-14;7-5(8)3-1-2-4-6(9)10/h2-5,13-14H,6-9H2,1H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyXEXQFVAGRVHTDJ-UHFFFAOYSA-N
XLogP1.50
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-Bis(2-hydroxyethyl)-p-toluidine
CID 76497
N,N-Bis(2-hydroxypropyl)-p-toluidine
CID 161976
4-(Bis(2-chloroethyl)amino)benzenepropanoic acid
CID 23198
Acetic acid, 4-piperidinophenyl-
CID 38363
4-N,N-dimethylaminophenylacetic acid
CID 152203
Hexanedioic acid, 1,6-bis(2-(ethyl(3-methylphenyl)amino)ethyl) ester
CID 117800
Hydrocinnamic acid, m-(bis(2-fluoroethyl)amino)-
CID 14376
2-(4-(Morpholin-4-yl)phenyl)acetic acid
CID 4179659
4-bis(2-hydroxyethyl)amino-L-phenylalanine
CID 155704
4'-Dimethylaminophenylalanine
CID 3081973
Monohydroxymelphalan
CID 11219908
Methyl 3-(4-(dimethylamino)phenyl)propanoate
CID 10465618

Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;2-[N-(2-hydroxyethyl)-4-methylanilino]ethanol?
The IUPAC name of hexanedioic acid;2-[N-(2-hydroxyethyl)-4-methylanilino]ethanol (CID 170852974) is hexanedioic acid;2-[N-(2-hydroxyethyl)-4-methylanilino]ethanol.
What is the SMILES notation for hexanedioic acid;2-[N-(2-hydroxyethyl)-4-methylanilino]ethanol?
The canonical SMILES for hexanedioic acid;2-[N-(2-hydroxyethyl)-4-methylanilino]ethanol is Cc1ccc(N(CCO)CCO)cc1.O=C(O)CCCCC(=O)O.
What is the InChIKey of hexanedioic acid;2-[N-(2-hydroxyethyl)-4-methylanilino]ethanol?
The InChIKey is XEXQFVAGRVHTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2.C6H10O4/c1-10-2-4-11(5-3-10)12(6-8-13)7-9-14;7-5(8)3-1-2-4-6(9)10/h2-5,13-14H,6-9H2,1H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of hexanedioic acid;2-[N-(2-hydroxyethyl)-4-methylanilino]ethanol?
hexanedioic acid;2-[N-(2-hydroxyethyl)-4-methylanilino]ethanol has a molecular weight of 341.40 g/mol, XLogP of 1.50, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;2-[N-(2-hydroxyethyl)-4-methylanilino]ethanol is sourced from PubChem (CID 170852974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).