1-amino-3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-2-methylhexan-3-ol

C17H29NO2 — CID 163803713

IUPAC1-amino-3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-2-methylhexan-3-ol
SMILESC=CCCOC1=CC=CC(C(O)(CCC)C(C)CN)C1
InChIInChI=1S/C17H29NO2/c1-4-6-11-20-16-9-7-8-15(12-16)17(19,10-5-2)14(3)13-18/h4,7-9,14-15,19H,1,5-6,10-13,18H2,2-3H3
InChIKeyNHEIOMSJSFICJC-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.17
Rot. Bonds9

About 1-amino-3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-2-methylhexan-3-ol

1-amino-3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-2-methylhexan-3-ol (PubChem CID 163803713) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 1-amino-3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-2-methylhexan-3-ol.

Molecular Properties

Compound Name1-amino-3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-2-methylhexan-3-ol
PubChem CID163803713
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name1-amino-3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-2-methylhexan-3-ol
SMILESC=CCCOC1=CC=CC(C(O)(CCC)C(C)CN)C1
InChIInChI=1S/C17H29NO2/c1-4-6-11-20-16-9-7-8-15(12-16)17(19,10-5-2)14(3)13-18/h4,7-9,14-15,19H,1,5-6,10-13,18H2,2-3H3
InChIKeyNHEIOMSJSFICJC-UHFFFAOYSA-N
XLogP3.17
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-2-methylhexan-3-ol?
The IUPAC name of 1-amino-3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-2-methylhexan-3-ol (CID 163803713) is 1-amino-3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-2-methylhexan-3-ol.
What is the SMILES notation for 1-amino-3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-2-methylhexan-3-ol?
The canonical SMILES for 1-amino-3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-2-methylhexan-3-ol is C=CCCOC1=CC=CC(C(O)(CCC)C(C)CN)C1.
What is the InChIKey of 1-amino-3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-2-methylhexan-3-ol?
The InChIKey is NHEIOMSJSFICJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-4-6-11-20-16-9-7-8-15(12-16)17(19,10-5-2)14(3)13-18/h4,7-9,14-15,19H,1,5-6,10-13,18H2,2-3H3.
What are the key properties of 1-amino-3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-2-methylhexan-3-ol?
1-amino-3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-2-methylhexan-3-ol has a molecular weight of 279.42 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(5-but-3-enoxycyclohexa-2,4-dien-1-yl)-2-methylhexan-3-ol is sourced from PubChem (CID 163803713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).