1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol

C16H21NO3 — CID 171891027

IUPAC1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C16H21NO3/c1-17-8-7-15(18)16(19)13-4-3-12-10-14(20-2)6-5-11(12)9-13/h3-6,9-10,15-19H,7-8H2,1-2H3
InChIKeyCHZWKGPAJVJBCQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.85
Rot. Bonds6

About 1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol

1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol (PubChem CID 171891027) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol
PubChem CID171891027
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C16H21NO3/c1-17-8-7-15(18)16(19)13-4-3-12-10-14(20-2)6-5-11(12)9-13/h3-6,9-10,15-19H,7-8H2,1-2H3
InChIKeyCHZWKGPAJVJBCQ-UHFFFAOYSA-N
XLogP1.85
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-methoxynaphthalen-2-yl)-3-(methylamino)propane-1,2-diol
CID 171858748
4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol
CID 171894610
1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171890088
4-(methylamino)-1-(2-methylquinolin-6-yl)butane-1,2-diol
CID 171890989
1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol
CID 171890514
2,2-dichloro-1-(6-methoxynaphthalen-2-yl)ethanol
CID 164892254
(6-methoxynaphthalen-2-yl)-(methylamino)methanol
CID 116954754
3-azido-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol
CID 170826831
1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889799
4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol
CID 171891111
2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid
CID 171890830
1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889814

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol (CID 171891027) is 1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1ccc2cc(OC)ccc2c1.
What is the InChIKey of 1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol?
The InChIKey is CHZWKGPAJVJBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-17-8-7-15(18)16(19)13-4-3-12-10-14(20-2)6-5-11(12)9-13/h3-6,9-10,15-19H,7-8H2,1-2H3.
What are the key properties of 1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol?
1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol has a molecular weight of 275.35 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171891027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).