(2S)-2-amino-3-methyl-2-[2-[4-(3-methyloctoxy)phenyl]ethyl]butan-1-ol

C22H39NO2 — CID 67609110

IUPAC(2S)-2-amino-3-methyl-2-[2-[4-(3-methyloctoxy)phenyl]ethyl]butan-1-ol
SMILESCCCCCC(C)CCOc1ccc(CC[C@@](N)(CO)C(C)C)cc1
InChIInChI=1S/C22H39NO2/c1-5-6-7-8-19(4)14-16-25-21-11-9-20(10-12-21)13-15-22(23,17-24)18(2)3/h9-12,18-19,24H,5-8,13-17,23H2,1-4H3/t19?,22-/m1/s1
InChIKeyQZGNIWUDHCBMKJ-AVKWCDSFSA-N
MW349.56 g/mol
LogP4.95
Rot. Bonds13

About (2S)-2-amino-3-methyl-2-[2-[4-(3-methyloctoxy)phenyl]ethyl]butan-1-ol

(2S)-2-amino-3-methyl-2-[2-[4-(3-methyloctoxy)phenyl]ethyl]butan-1-ol (PubChem CID 67609110) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-2-[2-[4-(3-methyloctoxy)phenyl]ethyl]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-2-[2-[4-(3-methyloctoxy)phenyl]ethyl]butan-1-ol
PubChem CID67609110
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Name(2S)-2-amino-3-methyl-2-[2-[4-(3-methyloctoxy)phenyl]ethyl]butan-1-ol
SMILESCCCCCC(C)CCOc1ccc(CC[C@@](N)(CO)C(C)C)cc1
InChIInChI=1S/C22H39NO2/c1-5-6-7-8-19(4)14-16-25-21-11-9-20(10-12-21)13-15-22(23,17-24)18(2)3/h9-12,18-19,24H,5-8,13-17,23H2,1-4H3/t19?,22-/m1/s1
InChIKeyQZGNIWUDHCBMKJ-AVKWCDSFSA-N
XLogP4.95
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-methyl-2-[2-[4-(3-methyloctoxy)phenyl]ethyl]butan-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-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride
CID 22439347
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
(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
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
(2S)-2-amino-2-[2-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-1-ol
CID 67608481
2-amino-5-(4-butylphenoxy)-2-ethylpentan-1-ol
CID 106810666
1-(5-bromohexoxy)-4-hexylbenzene
CID 91231401
(2R)-4-(4-butoxyphenyl)butan-2-ol
CID 93086996
2-(dimethylamino)-2-[2-(4-heptoxyphenyl)ethyl]propane-1,3-diol
CID 169450532

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-2-[2-[4-(3-methyloctoxy)phenyl]ethyl]butan-1-ol?
The IUPAC name of (2S)-2-amino-3-methyl-2-[2-[4-(3-methyloctoxy)phenyl]ethyl]butan-1-ol (CID 67609110) is (2S)-2-amino-3-methyl-2-[2-[4-(3-methyloctoxy)phenyl]ethyl]butan-1-ol.
What is the SMILES notation for (2S)-2-amino-3-methyl-2-[2-[4-(3-methyloctoxy)phenyl]ethyl]butan-1-ol?
The canonical SMILES for (2S)-2-amino-3-methyl-2-[2-[4-(3-methyloctoxy)phenyl]ethyl]butan-1-ol is CCCCCC(C)CCOc1ccc(CC[C@@](N)(CO)C(C)C)cc1.
What is the InChIKey of (2S)-2-amino-3-methyl-2-[2-[4-(3-methyloctoxy)phenyl]ethyl]butan-1-ol?
The InChIKey is QZGNIWUDHCBMKJ-AVKWCDSFSA-N. The full InChI is InChI=1S/C22H39NO2/c1-5-6-7-8-19(4)14-16-25-21-11-9-20(10-12-21)13-15-22(23,17-24)18(2)3/h9-12,18-19,24H,5-8,13-17,23H2,1-4H3/t19?,22-/m1/s1.
What are the key properties of (2S)-2-amino-3-methyl-2-[2-[4-(3-methyloctoxy)phenyl]ethyl]butan-1-ol?
(2S)-2-amino-3-methyl-2-[2-[4-(3-methyloctoxy)phenyl]ethyl]butan-1-ol has a molecular weight of 349.56 g/mol, XLogP of 4.95, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-2-[2-[4-(3-methyloctoxy)phenyl]ethyl]butan-1-ol is sourced from PubChem (CID 67609110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).