(2S)-2-amino-2-[2-[2-methoxy-4-(6-methylheptan-2-yloxy)phenyl]ethyl]-3-methylbutan-1-ol

C22H39NO3 — CID 67607892

IUPAC(2S)-2-amino-2-[2-[2-methoxy-4-(6-methylheptan-2-yloxy)phenyl]ethyl]-3-methylbutan-1-ol
SMILESCOc1cc(OC(C)CCCC(C)C)ccc1CC[C@@](N)(CO)C(C)C
InChIInChI=1S/C22H39NO3/c1-16(2)8-7-9-18(5)26-20-11-10-19(21(14-20)25-6)12-13-22(23,15-24)17(3)4/h10-11,14,16-18,24H,7-9,12-13,15,23H2,1-6H3/t18?,22-/m1/s1
InChIKeyBAKIMDDTXQZGMA-LMNIDFBRSA-N
MW365.56 g/mol
LogP4.57
Rot. Bonds12

About (2S)-2-amino-2-[2-[2-methoxy-4-(6-methylheptan-2-yloxy)phenyl]ethyl]-3-methylbutan-1-ol

(2S)-2-amino-2-[2-[2-methoxy-4-(6-methylheptan-2-yloxy)phenyl]ethyl]-3-methylbutan-1-ol (PubChem CID 67607892) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is (2S)-2-amino-2-[2-[2-methoxy-4-(6-methylheptan-2-yloxy)phenyl]ethyl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-[2-[2-methoxy-4-(6-methylheptan-2-yloxy)phenyl]ethyl]-3-methylbutan-1-ol
PubChem CID67607892
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Name(2S)-2-amino-2-[2-[2-methoxy-4-(6-methylheptan-2-yloxy)phenyl]ethyl]-3-methylbutan-1-ol
SMILESCOc1cc(OC(C)CCCC(C)C)ccc1CC[C@@](N)(CO)C(C)C
InChIInChI=1S/C22H39NO3/c1-16(2)8-7-9-18(5)26-20-11-10-19(21(14-20)25-6)12-13-22(23,15-24)17(3)4/h10-11,14,16-18,24H,7-9,12-13,15,23H2,1-6H3/t18?,22-/m1/s1
InChIKeyBAKIMDDTXQZGMA-LMNIDFBRSA-N
XLogP4.57
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.56
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-2-[2-[2-methoxy-4-(6-methylheptan-2-yloxy)phenyl]ethyl]-3-methylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-[2-[2-methoxy-4-[(2S)-6-methylheptan-2-yl]oxyphenyl]ethyl]-4-methylpentan-1-ol
CID 67605906
(2S)-2-amino-2-[2-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-1-ol
CID 67608481
2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-[(2S)-6-methylheptan-2-yl]oxyphenyl]butan-1-ol
CID 67606714
2-[3-amino-3-(hydroxymethyl)pentyl]-5-[(2S)-6-methylheptan-2-yl]oxyphenol
CID 67615962
(2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol
CID 67606430
(2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol
CID 67606839
2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
CID 67608514
(2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol
CID 67606683
2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111044199
methyl 2-amino-5-(2,4-dimethoxyphenyl)pentanoate
CID 116851597
2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanamide
CID 175850225
3-(2,4-dimethoxyphenyl)propane-1-thiol
CID 94681824

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[2-[2-methoxy-4-(6-methylheptan-2-yloxy)phenyl]ethyl]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-amino-2-[2-[2-methoxy-4-(6-methylheptan-2-yloxy)phenyl]ethyl]-3-methylbutan-1-ol (CID 67607892) is (2S)-2-amino-2-[2-[2-methoxy-4-(6-methylheptan-2-yloxy)phenyl]ethyl]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-[2-[2-methoxy-4-(6-methylheptan-2-yloxy)phenyl]ethyl]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-amino-2-[2-[2-methoxy-4-(6-methylheptan-2-yloxy)phenyl]ethyl]-3-methylbutan-1-ol is COc1cc(OC(C)CCCC(C)C)ccc1CC[C@@](N)(CO)C(C)C.
What is the InChIKey of (2S)-2-amino-2-[2-[2-methoxy-4-(6-methylheptan-2-yloxy)phenyl]ethyl]-3-methylbutan-1-ol?
The InChIKey is BAKIMDDTXQZGMA-LMNIDFBRSA-N. The full InChI is InChI=1S/C22H39NO3/c1-16(2)8-7-9-18(5)26-20-11-10-19(21(14-20)25-6)12-13-22(23,15-24)17(3)4/h10-11,14,16-18,24H,7-9,12-13,15,23H2,1-6H3/t18?,22-/m1/s1.
What are the key properties of (2S)-2-amino-2-[2-[2-methoxy-4-(6-methylheptan-2-yloxy)phenyl]ethyl]-3-methylbutan-1-ol?
(2S)-2-amino-2-[2-[2-methoxy-4-(6-methylheptan-2-yloxy)phenyl]ethyl]-3-methylbutan-1-ol has a molecular weight of 365.56 g/mol, XLogP of 4.57, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[2-[2-methoxy-4-(6-methylheptan-2-yloxy)phenyl]ethyl]-3-methylbutan-1-ol is sourced from PubChem (CID 67607892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).