1-amino-2-(2-methoxyphenyl)-5,6,6-trimethylheptan-3-ol

C17H29NO2 — CID 65190228

IUPAC1-amino-2-(2-methoxyphenyl)-5,6,6-trimethylheptan-3-ol
SMILESCOc1ccccc1C(CN)C(O)CC(C)C(C)(C)C
InChIInChI=1S/C17H29NO2/c1-12(17(2,3)4)10-15(19)14(11-18)13-8-6-7-9-16(13)20-5/h6-9,12,14-15,19H,10-11,18H2,1-5H3
InChIKeyPQHVGQSXPAHMFQ-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.17
Rot. Bonds6

About 1-amino-2-(2-methoxyphenyl)-5,6,6-trimethylheptan-3-ol

1-amino-2-(2-methoxyphenyl)-5,6,6-trimethylheptan-3-ol (PubChem CID 65190228) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 1-amino-2-(2-methoxyphenyl)-5,6,6-trimethylheptan-3-ol.

Molecular Properties

Compound Name1-amino-2-(2-methoxyphenyl)-5,6,6-trimethylheptan-3-ol
PubChem CID65190228
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name1-amino-2-(2-methoxyphenyl)-5,6,6-trimethylheptan-3-ol
SMILESCOc1ccccc1C(CN)C(O)CC(C)C(C)(C)C
InChIInChI=1S/C17H29NO2/c1-12(17(2,3)4)10-15(19)14(11-18)13-8-6-7-9-16(13)20-5/h6-9,12,14-15,19H,10-11,18H2,1-5H3
InChIKeyPQHVGQSXPAHMFQ-UHFFFAOYSA-N
XLogP3.17
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-2-(4-ethoxyphenyl)-5,6,6-trimethylheptan-3-ol
CID 65187810
3-amino-1-(3,5-dimethylphenyl)-2-(2-methoxyphenyl)propan-1-ol
CID 65190689
2-amino-1-(2-methoxyphenyl)ethanol;hydrochloride
CID 54593518
(1R,3S)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171236822
(1S,3R)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171237432
3-amino-1-cyclopentyl-2-(2-methoxyphenyl)propan-1-ol
CID 65190124
3-amino-2-(2-methoxyphenyl)-1-thiophen-2-ylpropan-1-ol
CID 65190276
4-amino-1-(3-ethoxycyclobutyl)-3-(2-methoxyphenyl)butan-2-ol
CID 103167202
tert-butyl 4-amino-3-(2-methoxyphenyl)butanoate
CID 142451328
(1S,2R)-1-amino-1-(2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171162425
1-(5-bromo-2-methoxyphenyl)-3,4,4-trimethylpentan-1-ol
CID 63832427
1-methoxy-2-(2,2,4,4-tetramethylpentan-3-yl)benzene
CID 173474378

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(2-methoxyphenyl)-5,6,6-trimethylheptan-3-ol?
The IUPAC name of 1-amino-2-(2-methoxyphenyl)-5,6,6-trimethylheptan-3-ol (CID 65190228) is 1-amino-2-(2-methoxyphenyl)-5,6,6-trimethylheptan-3-ol.
What is the SMILES notation for 1-amino-2-(2-methoxyphenyl)-5,6,6-trimethylheptan-3-ol?
The canonical SMILES for 1-amino-2-(2-methoxyphenyl)-5,6,6-trimethylheptan-3-ol is COc1ccccc1C(CN)C(O)CC(C)C(C)(C)C.
What is the InChIKey of 1-amino-2-(2-methoxyphenyl)-5,6,6-trimethylheptan-3-ol?
The InChIKey is PQHVGQSXPAHMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-12(17(2,3)4)10-15(19)14(11-18)13-8-6-7-9-16(13)20-5/h6-9,12,14-15,19H,10-11,18H2,1-5H3.
What are the key properties of 1-amino-2-(2-methoxyphenyl)-5,6,6-trimethylheptan-3-ol?
1-amino-2-(2-methoxyphenyl)-5,6,6-trimethylheptan-3-ol has a molecular weight of 279.42 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(2-methoxyphenyl)-5,6,6-trimethylheptan-3-ol is sourced from PubChem (CID 65190228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).