(2S,4R)-4-(aminomethyl)-4-(3-methoxyphenyl)heptan-2-ol

C15H25NO2 — CID 125468139

IUPAC(2S,4R)-4-(aminomethyl)-4-(3-methoxyphenyl)heptan-2-ol
SMILESCCC[C@@](CN)(C[C@H](C)O)c1cccc(OC)c1
InChIInChI=1S/C15H25NO2/c1-4-8-15(11-16,10-12(2)17)13-6-5-7-14(9-13)18-3/h5-7,9,12,17H,4,8,10-11,16H2,1-3H3/t12-,15-/m0/s1
InChIKeyZNSQIMFHMAAPQL-WFASDCNBSA-N
MW251.37 g/mol
LogP2.46
Rot. Bonds7

About (2S,4R)-4-(aminomethyl)-4-(3-methoxyphenyl)heptan-2-ol

(2S,4R)-4-(aminomethyl)-4-(3-methoxyphenyl)heptan-2-ol (PubChem CID 125468139) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is (2S,4R)-4-(aminomethyl)-4-(3-methoxyphenyl)heptan-2-ol.

Molecular Properties

Compound Name(2S,4R)-4-(aminomethyl)-4-(3-methoxyphenyl)heptan-2-ol
PubChem CID125468139
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name(2S,4R)-4-(aminomethyl)-4-(3-methoxyphenyl)heptan-2-ol
SMILESCCC[C@@](CN)(C[C@H](C)O)c1cccc(OC)c1
InChIInChI=1S/C15H25NO2/c1-4-8-15(11-16,10-12(2)17)13-6-5-7-14(9-13)18-3/h5-7,9,12,17H,4,8,10-11,16H2,1-3H3/t12-,15-/m0/s1
InChIKeyZNSQIMFHMAAPQL-WFASDCNBSA-N
XLogP2.46
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)-4-methylhexan-2-amine
CID 62622006
3-(aminomethyl)-4-(3-methoxyphenyl)-3-phenylbutan-2-ol
CID 66432579
(3S,4S)-1-amino-3-(3-methoxyphenyl)-4,5-dimethylhexan-3-ol
CID 68538917
2-ethyl-2-(3-methoxyphenyl)-3-methylpentan-1-amine
CID 163960110
(3R,4R)-1-amino-3-(3-methoxyphenyl)-4,5-dimethylhexan-3-ol
CID 69117113
3,3-dimethoxy-3-(3-methoxyphenyl)propan-1-amine
CID 94684684
2-ethyl-2-(3-methoxyphenyl)-4-piperidin-1-ylbutan-1-amine
CID 19701549
2-(3-methoxyphenyl)-2-methylpropan-1-amine;hydrochloride
CID 67605594
2-(3-methoxyphenyl)-3-methylhexan-2-ol
CID 107892511
2-(3-methoxyphenyl)hexan-2-amine
CID 62620704
2-fluoro-2-(3-propan-2-yloxyphenyl)pentan-1-amine
CID 112567781
2-[(3-methoxyphenyl)methyl]-2-methylpentan-1-amine
CID 62724090

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(aminomethyl)-4-(3-methoxyphenyl)heptan-2-ol?
The IUPAC name of (2S,4R)-4-(aminomethyl)-4-(3-methoxyphenyl)heptan-2-ol (CID 125468139) is (2S,4R)-4-(aminomethyl)-4-(3-methoxyphenyl)heptan-2-ol.
What is the SMILES notation for (2S,4R)-4-(aminomethyl)-4-(3-methoxyphenyl)heptan-2-ol?
The canonical SMILES for (2S,4R)-4-(aminomethyl)-4-(3-methoxyphenyl)heptan-2-ol is CCC[C@@](CN)(C[C@H](C)O)c1cccc(OC)c1.
What is the InChIKey of (2S,4R)-4-(aminomethyl)-4-(3-methoxyphenyl)heptan-2-ol?
The InChIKey is ZNSQIMFHMAAPQL-WFASDCNBSA-N. The full InChI is InChI=1S/C15H25NO2/c1-4-8-15(11-16,10-12(2)17)13-6-5-7-14(9-13)18-3/h5-7,9,12,17H,4,8,10-11,16H2,1-3H3/t12-,15-/m0/s1.
What are the key properties of (2S,4R)-4-(aminomethyl)-4-(3-methoxyphenyl)heptan-2-ol?
(2S,4R)-4-(aminomethyl)-4-(3-methoxyphenyl)heptan-2-ol has a molecular weight of 251.37 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(aminomethyl)-4-(3-methoxyphenyl)heptan-2-ol is sourced from PubChem (CID 125468139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).