1-amino-2-(4-methoxycyclohexa-1,3-dien-1-yl)-3-methyloctan-3-ol

C16H29NO2 — CID 71188638

IUPAC1-amino-2-(4-methoxycyclohexa-1,3-dien-1-yl)-3-methyloctan-3-ol
SMILESCCCCCC(C)(O)C(CN)C1=CC=C(OC)CC1
InChIInChI=1S/C16H29NO2/c1-4-5-6-11-16(2,18)15(12-17)13-7-9-14(19-3)10-8-13/h7,9,15,18H,4-6,8,10-12,17H2,1-3H3
InChIKeyQCIORDZESPJKNI-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.14
Rot. Bonds8

About 1-amino-2-(4-methoxycyclohexa-1,3-dien-1-yl)-3-methyloctan-3-ol

1-amino-2-(4-methoxycyclohexa-1,3-dien-1-yl)-3-methyloctan-3-ol (PubChem CID 71188638) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 1-amino-2-(4-methoxycyclohexa-1,3-dien-1-yl)-3-methyloctan-3-ol.

Molecular Properties

Compound Name1-amino-2-(4-methoxycyclohexa-1,3-dien-1-yl)-3-methyloctan-3-ol
PubChem CID71188638
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name1-amino-2-(4-methoxycyclohexa-1,3-dien-1-yl)-3-methyloctan-3-ol
SMILESCCCCCC(C)(O)C(CN)C1=CC=C(OC)CC1
InChIInChI=1S/C16H29NO2/c1-4-5-6-11-16(2,18)15(12-17)13-7-9-14(19-3)10-8-13/h7,9,15,18H,4-6,8,10-12,17H2,1-3H3
InChIKeyQCIORDZESPJKNI-UHFFFAOYSA-N
XLogP3.14
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(4-methoxycyclohexa-1,3-dien-1-yl)-3-methyloctan-3-ol?
The IUPAC name of 1-amino-2-(4-methoxycyclohexa-1,3-dien-1-yl)-3-methyloctan-3-ol (CID 71188638) is 1-amino-2-(4-methoxycyclohexa-1,3-dien-1-yl)-3-methyloctan-3-ol.
What is the SMILES notation for 1-amino-2-(4-methoxycyclohexa-1,3-dien-1-yl)-3-methyloctan-3-ol?
The canonical SMILES for 1-amino-2-(4-methoxycyclohexa-1,3-dien-1-yl)-3-methyloctan-3-ol is CCCCCC(C)(O)C(CN)C1=CC=C(OC)CC1.
What is the InChIKey of 1-amino-2-(4-methoxycyclohexa-1,3-dien-1-yl)-3-methyloctan-3-ol?
The InChIKey is QCIORDZESPJKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-4-5-6-11-16(2,18)15(12-17)13-7-9-14(19-3)10-8-13/h7,9,15,18H,4-6,8,10-12,17H2,1-3H3.
What are the key properties of 1-amino-2-(4-methoxycyclohexa-1,3-dien-1-yl)-3-methyloctan-3-ol?
1-amino-2-(4-methoxycyclohexa-1,3-dien-1-yl)-3-methyloctan-3-ol has a molecular weight of 267.41 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(4-methoxycyclohexa-1,3-dien-1-yl)-3-methyloctan-3-ol is sourced from PubChem (CID 71188638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).