3-(aminomethyl)-6-[4-(2-methylbutan-2-yl)phenoxy]hexan-3-ol

C18H31NO2 — CID 106811541

IUPAC3-(aminomethyl)-6-[4-(2-methylbutan-2-yl)phenoxy]hexan-3-ol
SMILESCCC(O)(CN)CCCOc1ccc(C(C)(C)CC)cc1
InChIInChI=1S/C18H31NO2/c1-5-17(3,4)15-8-10-16(11-9-15)21-13-7-12-18(20,6-2)14-19/h8-11,20H,5-7,12-14,19H2,1-4H3
InChIKeyIYOJVVBTEWRQBH-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.63
Rot. Bonds9

About 3-(aminomethyl)-6-[4-(2-methylbutan-2-yl)phenoxy]hexan-3-ol

3-(aminomethyl)-6-[4-(2-methylbutan-2-yl)phenoxy]hexan-3-ol (PubChem CID 106811541) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 3-(aminomethyl)-6-[4-(2-methylbutan-2-yl)phenoxy]hexan-3-ol.

Molecular Properties

Compound Name3-(aminomethyl)-6-[4-(2-methylbutan-2-yl)phenoxy]hexan-3-ol
PubChem CID106811541
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name3-(aminomethyl)-6-[4-(2-methylbutan-2-yl)phenoxy]hexan-3-ol
SMILESCCC(O)(CN)CCCOc1ccc(C(C)(C)CC)cc1
InChIInChI=1S/C18H31NO2/c1-5-17(3,4)15-8-10-16(11-9-15)21-13-7-12-18(20,6-2)14-19/h8-11,20H,5-7,12-14,19H2,1-4H3
InChIKeyIYOJVVBTEWRQBH-UHFFFAOYSA-N
XLogP3.63
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-6-[4-(2-methylbutan-2-yl)phenoxy]hexan-3-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

[4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]methanamine
CID 22684437
3-(aminomethyl)-6-(5,6,7,8-tetrahydronaphthalen-2-yloxy)hexan-3-ol
CID 106811489
2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethanamine
CID 28749749
2-[2-[2-[2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 71322665
1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene
CID 154085988
N,N-dimethyl-4-[4-(2-methylbutan-2-yl)phenoxy]butan-1-amine
CID 2182203
dimethyl-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]azanium
CID 2182202
3-(aminomethyl)-6-(4-tert-butylphenyl)sulfanylhexan-3-ol
CID 106811630
hydrazinyl 3-[4-(2-methylbutan-2-yl)phenoxy]propanoate
CID 66336904
5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile
CID 60673565
3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylpropan-1-amine
CID 29015611
(2R)-1-amino-3-[4-(2-methylbutan-2-yl)phenoxy]propan-2-ol
CID 9159137

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-[4-(2-methylbutan-2-yl)phenoxy]hexan-3-ol?
The IUPAC name of 3-(aminomethyl)-6-[4-(2-methylbutan-2-yl)phenoxy]hexan-3-ol (CID 106811541) is 3-(aminomethyl)-6-[4-(2-methylbutan-2-yl)phenoxy]hexan-3-ol.
What is the SMILES notation for 3-(aminomethyl)-6-[4-(2-methylbutan-2-yl)phenoxy]hexan-3-ol?
The canonical SMILES for 3-(aminomethyl)-6-[4-(2-methylbutan-2-yl)phenoxy]hexan-3-ol is CCC(O)(CN)CCCOc1ccc(C(C)(C)CC)cc1.
What is the InChIKey of 3-(aminomethyl)-6-[4-(2-methylbutan-2-yl)phenoxy]hexan-3-ol?
The InChIKey is IYOJVVBTEWRQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-5-17(3,4)15-8-10-16(11-9-15)21-13-7-12-18(20,6-2)14-19/h8-11,20H,5-7,12-14,19H2,1-4H3.
What are the key properties of 3-(aminomethyl)-6-[4-(2-methylbutan-2-yl)phenoxy]hexan-3-ol?
3-(aminomethyl)-6-[4-(2-methylbutan-2-yl)phenoxy]hexan-3-ol has a molecular weight of 293.45 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-[4-(2-methylbutan-2-yl)phenoxy]hexan-3-ol is sourced from PubChem (CID 106811541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).