2-[3-amino-3-(hydroxymethyl)pentyl]-5-[(2S)-6-methylheptan-2-yl]oxyphenol

C20H35NO3 — CID 67615962

IUPAC2-[3-amino-3-(hydroxymethyl)pentyl]-5-[(2S)-6-methylheptan-2-yl]oxyphenol
SMILESCCC(N)(CO)CCc1ccc(O[C@@H](C)CCCC(C)C)cc1O
InChIInChI=1S/C20H35NO3/c1-5-20(21,14-22)12-11-17-9-10-18(13-19(17)23)24-16(4)8-6-7-15(2)3/h9-10,13,15-16,22-23H,5-8,11-12,14,21H2,1-4H3/t16-,20?/m0/s1
InChIKeyPGBLEDBVHWNVGF-DJZRFWRSSA-N
MW337.50 g/mol
LogP4.02
Rot. Bonds11

About 2-[3-amino-3-(hydroxymethyl)pentyl]-5-[(2S)-6-methylheptan-2-yl]oxyphenol

2-[3-amino-3-(hydroxymethyl)pentyl]-5-[(2S)-6-methylheptan-2-yl]oxyphenol (PubChem CID 67615962) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is 2-[3-amino-3-(hydroxymethyl)pentyl]-5-[(2S)-6-methylheptan-2-yl]oxyphenol.

Molecular Properties

Compound Name2-[3-amino-3-(hydroxymethyl)pentyl]-5-[(2S)-6-methylheptan-2-yl]oxyphenol
PubChem CID67615962
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name2-[3-amino-3-(hydroxymethyl)pentyl]-5-[(2S)-6-methylheptan-2-yl]oxyphenol
SMILESCCC(N)(CO)CCc1ccc(O[C@@H](C)CCCC(C)C)cc1O
InChIInChI=1S/C20H35NO3/c1-5-20(21,14-22)12-11-17-9-10-18(13-19(17)23)24-16(4)8-6-7-15(2)3/h9-10,13,15-16,22-23H,5-8,11-12,14,21H2,1-4H3/t16-,20?/m0/s1
InChIKeyPGBLEDBVHWNVGF-DJZRFWRSSA-N
XLogP4.02
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-[2-[2-methoxy-4-[(2S)-6-methylheptan-2-yl]oxyphenyl]ethyl]-4-methylpentan-1-ol
CID 67605906
2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-[(2S)-6-methylheptan-2-yl]oxyphenyl]butan-1-ol
CID 67606714
(2S)-2-amino-2-[2-[2-methoxy-4-(6-methylheptan-2-yloxy)phenyl]ethyl]-3-methylbutan-1-ol
CID 67607892
(2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol
CID 67606430
(2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol
CID 53234284
2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol
CID 67606292
5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(7-methyloctoxy)phenol
CID 67606655
5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol
CID 67606781
4-(13-methyltetradecyl)benzene-1,3-diol
CID 10268006
2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
CID 67608514
2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid
CID 88705531
(2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol
CID 67606683

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-3-(hydroxymethyl)pentyl]-5-[(2S)-6-methylheptan-2-yl]oxyphenol?
The IUPAC name of 2-[3-amino-3-(hydroxymethyl)pentyl]-5-[(2S)-6-methylheptan-2-yl]oxyphenol (CID 67615962) is 2-[3-amino-3-(hydroxymethyl)pentyl]-5-[(2S)-6-methylheptan-2-yl]oxyphenol.
What is the SMILES notation for 2-[3-amino-3-(hydroxymethyl)pentyl]-5-[(2S)-6-methylheptan-2-yl]oxyphenol?
The canonical SMILES for 2-[3-amino-3-(hydroxymethyl)pentyl]-5-[(2S)-6-methylheptan-2-yl]oxyphenol is CCC(N)(CO)CCc1ccc(O[C@@H](C)CCCC(C)C)cc1O.
What is the InChIKey of 2-[3-amino-3-(hydroxymethyl)pentyl]-5-[(2S)-6-methylheptan-2-yl]oxyphenol?
The InChIKey is PGBLEDBVHWNVGF-DJZRFWRSSA-N. The full InChI is InChI=1S/C20H35NO3/c1-5-20(21,14-22)12-11-17-9-10-18(13-19(17)23)24-16(4)8-6-7-15(2)3/h9-10,13,15-16,22-23H,5-8,11-12,14,21H2,1-4H3/t16-,20?/m0/s1.
What are the key properties of 2-[3-amino-3-(hydroxymethyl)pentyl]-5-[(2S)-6-methylheptan-2-yl]oxyphenol?
2-[3-amino-3-(hydroxymethyl)pentyl]-5-[(2S)-6-methylheptan-2-yl]oxyphenol has a molecular weight of 337.50 g/mol, XLogP of 4.02, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-3-(hydroxymethyl)pentyl]-5-[(2S)-6-methylheptan-2-yl]oxyphenol is sourced from PubChem (CID 67615962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).