2-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol

C10H17NO — CID 70452208

IUPAC2-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol
SMILESCC1(CNCCO)C=CC=CC1
InChIInChI=1S/C10H17NO/c1-10(9-11-7-8-12)5-3-2-4-6-10/h2-5,11-12H,6-9H2,1H3
InChIKeyBOTCRXVKDAPDNJ-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.09
Rot. Bonds4

About 2-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol

2-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol (PubChem CID 70452208) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol.

Molecular Properties

Compound Name2-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol
PubChem CID70452208
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol
SMILESCC1(CNCCO)C=CC=CC1
InChIInChI=1S/C10H17NO/c1-10(9-11-7-8-12)5-3-2-4-6-10/h2-5,11-12H,6-9H2,1H3
InChIKeyBOTCRXVKDAPDNJ-UHFFFAOYSA-N
XLogP1.09
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3E,5Z)-3-ethenyl-4-fluorohepta-3,5-dienyl]amino]ethanol
CID 142176480
2-(Cyclohexa-1,5-dien-1-ylmethylamino)ethanol
CID 67765891
2-[(3-Methylcyclohexa-1,5-dien-1-yl)methylamino]ethanol
CID 68176813
2-[(4-Chlorocyclohexa-2,4-dien-1-yl)methylamino]ethanol
CID 68202066
2-(Cyclohexa-2,4-dien-1-ylmethylamino)ethanol
CID 68357044
2-[(1-Methylcyclohexa-2,4-dien-1-yl)amino]ethanol
CID 70006133
1-[[4-(Aminomethyl)cyclohexa-1,5-dien-1-yl]methylamino]ethanol
CID 88993572
2-[[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]amino]ethanol
CID 90130168
2-[(5-Methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol
CID 123221466
2-(2-Ethylidenepent-3-enylamino)ethanol
CID 123941674
1-(2H-inden-1-ylmethylamino)propan-2-ol
CID 126600647
2-[(6-Methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol
CID 129037184

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol?
The IUPAC name of 2-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol (CID 70452208) is 2-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol.
What is the SMILES notation for 2-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol?
The canonical SMILES for 2-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol is CC1(CNCCO)C=CC=CC1.
What is the InChIKey of 2-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol?
The InChIKey is BOTCRXVKDAPDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-10(9-11-7-8-12)5-3-2-4-6-10/h2-5,11-12H,6-9H2,1H3.
What are the key properties of 2-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol?
2-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol has a molecular weight of 167.25 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol is sourced from PubChem (CID 70452208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).