4-[(4-methylcyclohexa-1,3-dien-1-yl)methylamino]butan-2-ol

C12H21NO — CID 123696256

IUPAC4-[(4-methylcyclohexa-1,3-dien-1-yl)methylamino]butan-2-ol
SMILESCC1=CC=C(CNCCC(C)O)CC1
InChIInChI=1S/C12H21NO/c1-10-3-5-12(6-4-10)9-13-8-7-11(2)14/h3,5,11,13-14H,4,6-9H2,1-2H3
InChIKeyIJZVFJHRKDIYHE-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.01
Rot. Bonds5

About 4-[(4-methylcyclohexa-1,3-dien-1-yl)methylamino]butan-2-ol

4-[(4-methylcyclohexa-1,3-dien-1-yl)methylamino]butan-2-ol (PubChem CID 123696256) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-[(4-methylcyclohexa-1,3-dien-1-yl)methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[(4-methylcyclohexa-1,3-dien-1-yl)methylamino]butan-2-ol
PubChem CID123696256
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name4-[(4-methylcyclohexa-1,3-dien-1-yl)methylamino]butan-2-ol
SMILESCC1=CC=C(CNCCC(C)O)CC1
InChIInChI=1S/C12H21NO/c1-10-3-5-12(6-4-10)9-13-8-7-11(2)14/h3,5,11,13-14H,4,6-9H2,1-2H3
InChIKeyIJZVFJHRKDIYHE-UHFFFAOYSA-N
XLogP2.01
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylcyclohexa-1,3-dien-1-yl)methylamino]butan-2-ol?
The IUPAC name of 4-[(4-methylcyclohexa-1,3-dien-1-yl)methylamino]butan-2-ol (CID 123696256) is 4-[(4-methylcyclohexa-1,3-dien-1-yl)methylamino]butan-2-ol.
What is the SMILES notation for 4-[(4-methylcyclohexa-1,3-dien-1-yl)methylamino]butan-2-ol?
The canonical SMILES for 4-[(4-methylcyclohexa-1,3-dien-1-yl)methylamino]butan-2-ol is CC1=CC=C(CNCCC(C)O)CC1.
What is the InChIKey of 4-[(4-methylcyclohexa-1,3-dien-1-yl)methylamino]butan-2-ol?
The InChIKey is IJZVFJHRKDIYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-10-3-5-12(6-4-10)9-13-8-7-11(2)14/h3,5,11,13-14H,4,6-9H2,1-2H3.
What are the key properties of 4-[(4-methylcyclohexa-1,3-dien-1-yl)methylamino]butan-2-ol?
4-[(4-methylcyclohexa-1,3-dien-1-yl)methylamino]butan-2-ol has a molecular weight of 195.31 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylcyclohexa-1,3-dien-1-yl)methylamino]butan-2-ol is sourced from PubChem (CID 123696256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).