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

C12H21NO — CID 140773904

IUPAC1-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol
SMILESCCCC(O)NC[C@]1(C)C=CC=CC1
InChIInChI=1S/C12H21NO/c1-3-7-11(14)13-10-12(2)8-5-4-6-9-12/h4-6,8,11,13-14H,3,7,9-10H2,1-2H3/t11?,12-/m1/s1
InChIKeyXKNALIHQAQGPDU-PIJUOVFKSA-N
MW195.31 g/mol
LogP2.22
Rot. Bonds5

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

1-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol (PubChem CID 140773904) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol.

Molecular Properties

Compound Name1-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol
PubChem CID140773904
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol
SMILESCCCC(O)NC[C@]1(C)C=CC=CC1
InChIInChI=1S/C12H21NO/c1-3-7-11(14)13-10-12(2)8-5-4-6-9-12/h4-6,8,11,13-14H,3,7,9-10H2,1-2H3/t11?,12-/m1/s1
InChIKeyXKNALIHQAQGPDU-PIJUOVFKSA-N
XLogP2.22
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 ≤ 52.22
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 1-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol?
The IUPAC name of 1-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol (CID 140773904) is 1-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol.
What is the SMILES notation for 1-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol?
The canonical SMILES for 1-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol is CCCC(O)NC[C@]1(C)C=CC=CC1.
What is the InChIKey of 1-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol?
The InChIKey is XKNALIHQAQGPDU-PIJUOVFKSA-N. The full InChI is InChI=1S/C12H21NO/c1-3-7-11(14)13-10-12(2)8-5-4-6-9-12/h4-6,8,11,13-14H,3,7,9-10H2,1-2H3/t11?,12-/m1/s1.
What are the key properties of 1-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol?
1-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol has a molecular weight of 195.31 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol is sourced from PubChem (CID 140773904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).