2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol

C23H39NO3 — CID 67608514

IUPAC2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
SMILESCOc1cc(OCCCCC(C)C)ccc1CCC(N)(CO)CC1CCC1
InChIInChI=1S/C23H39NO3/c1-18(2)7-4-5-14-27-21-11-10-20(22(15-21)26-3)12-13-23(24,17-25)16-19-8-6-9-19/h10-11,15,18-19,25H,4-9,12-14,16-17,24H2,1-3H3
InChIKeyASURXYHWVCMGBT-UHFFFAOYSA-N
MW377.57 g/mol
LogP4.71
Rot. Bonds13

About 2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol

2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol (PubChem CID 67608514) has the molecular formula C23H39NO3 and a molecular weight of 377.57 g/mol. Its IUPAC name is 2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol.

Molecular Properties

Compound Name2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
PubChem CID67608514
Molecular FormulaC23H39NO3
Molecular Weight377.57 g/mol
Exact Mass377.29
IUPAC Name2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
SMILESCOc1cc(OCCCCC(C)C)ccc1CCC(N)(CO)CC1CCC1
InChIInChI=1S/C23H39NO3/c1-18(2)7-4-5-14-27-21-11-10-20(22(15-21)26-3)12-13-23(24,17-25)16-19-8-6-9-19/h10-11,15,18-19,25H,4-9,12-14,16-17,24H2,1-3H3
InChIKeyASURXYHWVCMGBT-UHFFFAOYSA-N
XLogP4.71
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol
CID 67606683
2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-[(2S)-6-methylheptan-2-yl]oxyphenyl]butan-1-ol
CID 67606714
(2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol
CID 67606430
2-amino-2-(cyclobutylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
CID 67606375
2-amino-2-(cyclobutylmethyl)-4-[3-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol
CID 67608990
2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
CID 67608435
(2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol
CID 67606205
(2S)-2-amino-2-[2-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-1-ol
CID 67608481
2-amino-2-[2-[2-methoxy-4-[(2S)-6-methylheptan-2-yl]oxyphenyl]ethyl]-4-methylpentan-1-ol
CID 67605906
5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol
CID 67606667
(2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol
CID 67607377
2-amino-2-(cyclopropylmethyl)-4-[4-(2,6-dimethylheptoxy)-3-methoxyphenyl]butan-1-ol
CID 67606722

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol?
The IUPAC name of 2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol (CID 67608514) is 2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol.
What is the SMILES notation for 2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol?
The canonical SMILES for 2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol is COc1cc(OCCCCC(C)C)ccc1CCC(N)(CO)CC1CCC1.
What is the InChIKey of 2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol?
The InChIKey is ASURXYHWVCMGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO3/c1-18(2)7-4-5-14-27-21-11-10-20(22(15-21)26-3)12-13-23(24,17-25)16-19-8-6-9-19/h10-11,15,18-19,25H,4-9,12-14,16-17,24H2,1-3H3.
What are the key properties of 2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol?
2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol has a molecular weight of 377.57 g/mol, XLogP of 4.71, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol is sourced from PubChem (CID 67608514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).