1-[4-[1-(ethylamino)ethyl]-3-hydroxyphenyl]-4-methylazepan-4-ol

C17H28N2O2 — CID 107404966

IUPAC1-[4-[1-(ethylamino)ethyl]-3-hydroxyphenyl]-4-methylazepan-4-ol
SMILESCCNC(C)c1ccc(N2CCCC(C)(O)CC2)cc1O
InChIInChI=1S/C17H28N2O2/c1-4-18-13(2)15-7-6-14(12-16(15)20)19-10-5-8-17(3,21)9-11-19/h6-7,12-13,18,20-21H,4-5,8-11H2,1-3H3
InChIKeyGMSCQKHQVUNFMA-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.80
Rot. Bonds4

About 1-[4-[1-(ethylamino)ethyl]-3-hydroxyphenyl]-4-methylazepan-4-ol

1-[4-[1-(ethylamino)ethyl]-3-hydroxyphenyl]-4-methylazepan-4-ol (PubChem CID 107404966) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-[4-[1-(ethylamino)ethyl]-3-hydroxyphenyl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[4-[1-(ethylamino)ethyl]-3-hydroxyphenyl]-4-methylazepan-4-ol
PubChem CID107404966
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-[4-[1-(ethylamino)ethyl]-3-hydroxyphenyl]-4-methylazepan-4-ol
SMILESCCNC(C)c1ccc(N2CCCC(C)(O)CC2)cc1O
InChIInChI=1S/C17H28N2O2/c1-4-18-13(2)15-7-6-14(12-16(15)20)19-10-5-8-17(3,21)9-11-19/h6-7,12-13,18,20-21H,4-5,8-11H2,1-3H3
InChIKeyGMSCQKHQVUNFMA-UHFFFAOYSA-N
XLogP2.80
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-4-methylazepan-4-ol
CID 107405015
1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-4-methylazepan-4-ol
CID 107405265
1-[4-[4-[1-(ethylamino)ethyl]-3-hydroxyphenyl]piperazin-1-yl]ethanone
CID 79590209
2-[1-(ethylamino)ethyl]-5-(4-propylpiperazin-1-yl)phenol
CID 79590215
5-(4,4-diethylpiperidin-1-yl)-2-[1-(methylamino)ethyl]phenol
CID 79591200
5-(2,6-dimethylmorpholin-4-yl)-2-[1-(ethylamino)ethyl]phenol
CID 79600773
5-(4-methyl-1,4-diazepan-1-yl)-2-[1-(propylamino)ethyl]phenol
CID 79590219
2-[1-(ethylamino)ethyl]-5-[2-(hydroxymethyl)morpholin-4-yl]phenol
CID 81204822
2-[1-(ethylamino)ethyl]-5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenol
CID 114410444
2-[1-(ethylamino)ethyl]-5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenol
CID 102883981
4-[1-(ethylamino)ethyl]benzene-1,3-diol
CID 24698646
5-(4-ethylazepan-1-yl)-2-[1-(methylamino)ethyl]phenol
CID 79604082

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(ethylamino)ethyl]-3-hydroxyphenyl]-4-methylazepan-4-ol?
The IUPAC name of 1-[4-[1-(ethylamino)ethyl]-3-hydroxyphenyl]-4-methylazepan-4-ol (CID 107404966) is 1-[4-[1-(ethylamino)ethyl]-3-hydroxyphenyl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[4-[1-(ethylamino)ethyl]-3-hydroxyphenyl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[4-[1-(ethylamino)ethyl]-3-hydroxyphenyl]-4-methylazepan-4-ol is CCNC(C)c1ccc(N2CCCC(C)(O)CC2)cc1O.
What is the InChIKey of 1-[4-[1-(ethylamino)ethyl]-3-hydroxyphenyl]-4-methylazepan-4-ol?
The InChIKey is GMSCQKHQVUNFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-4-18-13(2)15-7-6-14(12-16(15)20)19-10-5-8-17(3,21)9-11-19/h6-7,12-13,18,20-21H,4-5,8-11H2,1-3H3.
What are the key properties of 1-[4-[1-(ethylamino)ethyl]-3-hydroxyphenyl]-4-methylazepan-4-ol?
1-[4-[1-(ethylamino)ethyl]-3-hydroxyphenyl]-4-methylazepan-4-ol has a molecular weight of 292.42 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(ethylamino)ethyl]-3-hydroxyphenyl]-4-methylazepan-4-ol is sourced from PubChem (CID 107404966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).