4-amino-3-[(3,4-dimethoxyphenyl)methyl]-3-methylhexan-1-ol

C16H27NO3 — CID 66089148

IUPAC4-amino-3-[(3,4-dimethoxyphenyl)methyl]-3-methylhexan-1-ol
SMILESCCC(N)C(C)(CCO)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H27NO3/c1-5-15(17)16(2,8-9-18)11-12-6-7-13(19-3)14(10-12)20-4/h6-7,10,15,18H,5,8-9,11,17H2,1-4H3
InChIKeyNQSPVOBTYKGZCA-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.37
Rot. Bonds8

About 4-amino-3-[(3,4-dimethoxyphenyl)methyl]-3-methylhexan-1-ol

4-amino-3-[(3,4-dimethoxyphenyl)methyl]-3-methylhexan-1-ol (PubChem CID 66089148) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-amino-3-[(3,4-dimethoxyphenyl)methyl]-3-methylhexan-1-ol.

Molecular Properties

Compound Name4-amino-3-[(3,4-dimethoxyphenyl)methyl]-3-methylhexan-1-ol
PubChem CID66089148
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name4-amino-3-[(3,4-dimethoxyphenyl)methyl]-3-methylhexan-1-ol
SMILESCCC(N)C(C)(CCO)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H27NO3/c1-5-15(17)16(2,8-9-18)11-12-6-7-13(19-3)14(10-12)20-4/h6-7,10,15,18H,5,8-9,11,17H2,1-4H3
InChIKeyNQSPVOBTYKGZCA-UHFFFAOYSA-N
XLogP2.37
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-4-(3,4-dimethoxyphenyl)-3-methylbutan-1-ol
CID 66091190
3,3-dimethylbutan-1-ol;ethane;4-ethyl-1,2-dimethoxybenzene
CID 143005011
1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-3-amine
CID 64503243
ethyl 3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropanoate
CID 18987060
1-(3,4-dimethoxyphenyl)-2,3-dimethylhexan-2-amine
CID 107892398
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
2-N-butan-2-yl-3-(3,4-dimethoxyphenyl)-2-methylpropane-1,2-diamine
CID 65383072
1-(3,4-dimethoxyphenyl)-3-methylpentan-2-ol
CID 63018781
4-(3,3-dimethylhexyl)-1,2-dimethoxybenzene
CID 134479395
2-[(3,4-dimethoxyphenyl)methyl]-2-ethylbutan-1-amine
CID 82111063
(1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171162200
2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973824

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(3,4-dimethoxyphenyl)methyl]-3-methylhexan-1-ol?
The IUPAC name of 4-amino-3-[(3,4-dimethoxyphenyl)methyl]-3-methylhexan-1-ol (CID 66089148) is 4-amino-3-[(3,4-dimethoxyphenyl)methyl]-3-methylhexan-1-ol.
What is the SMILES notation for 4-amino-3-[(3,4-dimethoxyphenyl)methyl]-3-methylhexan-1-ol?
The canonical SMILES for 4-amino-3-[(3,4-dimethoxyphenyl)methyl]-3-methylhexan-1-ol is CCC(N)C(C)(CCO)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 4-amino-3-[(3,4-dimethoxyphenyl)methyl]-3-methylhexan-1-ol?
The InChIKey is NQSPVOBTYKGZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-15(17)16(2,8-9-18)11-12-6-7-13(19-3)14(10-12)20-4/h6-7,10,15,18H,5,8-9,11,17H2,1-4H3.
What are the key properties of 4-amino-3-[(3,4-dimethoxyphenyl)methyl]-3-methylhexan-1-ol?
4-amino-3-[(3,4-dimethoxyphenyl)methyl]-3-methylhexan-1-ol has a molecular weight of 281.40 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(3,4-dimethoxyphenyl)methyl]-3-methylhexan-1-ol is sourced from PubChem (CID 66089148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).