1-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-4-methylazepan-4-ol

C16H26N2O2 — CID 107405015

IUPAC1-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-4-methylazepan-4-ol
SMILESCNC(C)c1ccc(N2CCCC(C)(O)CC2)cc1O
InChIInChI=1S/C16H26N2O2/c1-12(17-3)14-6-5-13(11-15(14)19)18-9-4-7-16(2,20)8-10-18/h5-6,11-12,17,19-20H,4,7-10H2,1-3H3
InChIKeyAULAPPNOZIGGLC-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.41
Rot. Bonds3

About 1-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-4-methylazepan-4-ol

1-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-4-methylazepan-4-ol (PubChem CID 107405015) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-4-methylazepan-4-ol
PubChem CID107405015
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-4-methylazepan-4-ol
SMILESCNC(C)c1ccc(N2CCCC(C)(O)CC2)cc1O
InChIInChI=1S/C16H26N2O2/c1-12(17-3)14-6-5-13(11-15(14)19)18-9-4-7-16(2,20)8-10-18/h5-6,11-12,17,19-20H,4,7-10H2,1-3H3
InChIKeyAULAPPNOZIGGLC-UHFFFAOYSA-N
XLogP2.41
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.41
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'}

Analyze 1-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-4-methylazepan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[1-(ethylamino)ethyl]-3-hydroxyphenyl]-4-methylazepan-4-ol
CID 107404966
1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-4-methylazepan-4-ol
CID 107405265
5-(4,4-diethylpiperidin-1-yl)-2-[1-(methylamino)ethyl]phenol
CID 79591200
2-[1-(methylamino)ethyl]-5-(1,4-thiazepan-4-yl)phenol
CID 79603969
2-[1-(methylamino)ethyl]-5-(4-propan-2-ylpiperidin-1-yl)phenol
CID 103496849
5-[4-(1-hydroxyethyl)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol
CID 106836255
5-(4-ethylazepan-1-yl)-2-[1-(methylamino)ethyl]phenol
CID 79604082
5-[4-(dimethylamino)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol
CID 79600608
5-[4-(hydroxymethyl)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol
CID 79600236
2-[1-(methylamino)ethyl]-5-(4-propylazepan-1-yl)phenol
CID 79591465
2-[1-(methylamino)ethyl]-5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenol
CID 114410350
4-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-1-methylpiperazin-2-one
CID 79603826

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-4-methylazepan-4-ol?
The IUPAC name of 1-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-4-methylazepan-4-ol (CID 107405015) is 1-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-4-methylazepan-4-ol is CNC(C)c1ccc(N2CCCC(C)(O)CC2)cc1O.
What is the InChIKey of 1-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-4-methylazepan-4-ol?
The InChIKey is AULAPPNOZIGGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12(17-3)14-6-5-13(11-15(14)19)18-9-4-7-16(2,20)8-10-18/h5-6,11-12,17,19-20H,4,7-10H2,1-3H3.
What are the key properties of 1-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-4-methylazepan-4-ol?
1-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-4-methylazepan-4-ol has a molecular weight of 278.40 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-4-methylazepan-4-ol is sourced from PubChem (CID 107405015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).