2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol

C22H37NO3 — CID 67608435

IUPAC2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
SMILESCOc1cc(CCC(N)(CO)CC2CC2)ccc1OCCCCC(C)C
InChIInChI=1S/C22H37NO3/c1-17(2)6-4-5-13-26-20-10-9-18(14-21(20)25-3)11-12-22(23,16-24)15-19-7-8-19/h9-10,14,17,19,24H,4-8,11-13,15-16,23H2,1-3H3
InChIKeyGVSIWDHDAVLXHA-UHFFFAOYSA-N
MW363.54 g/mol
LogP4.32
Rot. Bonds13

About 2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol

2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol (PubChem CID 67608435) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is 2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol.

Molecular Properties

Compound Name2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
PubChem CID67608435
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Name2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
SMILESCOc1cc(CCC(N)(CO)CC2CC2)ccc1OCCCCC(C)C
InChIInChI=1S/C22H37NO3/c1-17(2)6-4-5-13-26-20-10-9-18(14-21(20)25-3)11-12-22(23,16-24)15-19-7-8-19/h9-10,14,17,19,24H,4-8,11-13,15-16,23H2,1-3H3
InChIKeyGVSIWDHDAVLXHA-UHFFFAOYSA-N
XLogP4.32
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.54
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol with MolForge

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Related Compounds

(2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol
CID 67606205
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
(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
5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol
CID 67606667
2-amino-2-[2-[4-(5,9-dimethyldecoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol
CID 67606707
(2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol
CID 67606839
2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol
CID 67608062
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
5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol
CID 67606781

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol?
The IUPAC name of 2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol (CID 67608435) is 2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol.
What is the SMILES notation for 2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol?
The canonical SMILES for 2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol is COc1cc(CCC(N)(CO)CC2CC2)ccc1OCCCCC(C)C.
What is the InChIKey of 2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol?
The InChIKey is GVSIWDHDAVLXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO3/c1-17(2)6-4-5-13-26-20-10-9-18(14-21(20)25-3)11-12-22(23,16-24)15-19-7-8-19/h9-10,14,17,19,24H,4-8,11-13,15-16,23H2,1-3H3.
What are the key properties of 2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol?
2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol has a molecular weight of 363.54 g/mol, XLogP of 4.32, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol is sourced from PubChem (CID 67608435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).