(1S)-1-(cyclohexa-1,3-dien-1-ylmethylamino)ethanol

C9H15NO — CID 138478123

IUPAC(1S)-1-(cyclohexa-1,3-dien-1-ylmethylamino)ethanol
SMILESC[C@H](O)NCC1=CC=CCC1
InChIInChI=1S/C9H15NO/c1-8(11)10-7-9-5-3-2-4-6-9/h2-3,5,8,10-11H,4,6-7H2,1H3/t8-/m0/s1
InChIKeyNOYDQIXHJQSUGB-QMMMGPOBSA-N
MW153.22 g/mol
LogP1.19
Rot. Bonds3

About (1S)-1-(cyclohexa-1,3-dien-1-ylmethylamino)ethanol

(1S)-1-(cyclohexa-1,3-dien-1-ylmethylamino)ethanol (PubChem CID 138478123) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (1S)-1-(cyclohexa-1,3-dien-1-ylmethylamino)ethanol.

Molecular Properties

Compound Name(1S)-1-(cyclohexa-1,3-dien-1-ylmethylamino)ethanol
PubChem CID138478123
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(1S)-1-(cyclohexa-1,3-dien-1-ylmethylamino)ethanol
SMILESC[C@H](O)NCC1=CC=CCC1
InChIInChI=1S/C9H15NO/c1-8(11)10-7-9-5-3-2-4-6-9/h2-3,5,8,10-11H,4,6-7H2,1H3/t8-/m0/s1
InChIKeyNOYDQIXHJQSUGB-QMMMGPOBSA-N
XLogP1.19
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(cyclohexa-1,3-dien-1-ylmethylamino)ethanol?
The IUPAC name of (1S)-1-(cyclohexa-1,3-dien-1-ylmethylamino)ethanol (CID 138478123) is (1S)-1-(cyclohexa-1,3-dien-1-ylmethylamino)ethanol.
What is the SMILES notation for (1S)-1-(cyclohexa-1,3-dien-1-ylmethylamino)ethanol?
The canonical SMILES for (1S)-1-(cyclohexa-1,3-dien-1-ylmethylamino)ethanol is C[C@H](O)NCC1=CC=CCC1.
What is the InChIKey of (1S)-1-(cyclohexa-1,3-dien-1-ylmethylamino)ethanol?
The InChIKey is NOYDQIXHJQSUGB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO/c1-8(11)10-7-9-5-3-2-4-6-9/h2-3,5,8,10-11H,4,6-7H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-(cyclohexa-1,3-dien-1-ylmethylamino)ethanol?
(1S)-1-(cyclohexa-1,3-dien-1-ylmethylamino)ethanol has a molecular weight of 153.22 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(cyclohexa-1,3-dien-1-ylmethylamino)ethanol is sourced from PubChem (CID 138478123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).