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

C12H21NO — CID 175365014

IUPAC3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-2-ol
SMILESCC(O)C(C)NC[C@@]1(C)C=CC=CC1
InChIInChI=1S/C12H21NO/c1-10(11(2)14)13-9-12(3)7-5-4-6-8-12/h4-7,10-11,13-14H,8-9H2,1-3H3/t10?,11?,12-/m0/s1
InChIKeyFKACEOFFDJZHJS-MCIGGMRASA-N
MW195.31 g/mol
LogP1.87
Rot. Bonds4

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

3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-2-ol (PubChem CID 175365014) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-2-ol.

Molecular Properties

Compound Name3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-2-ol
PubChem CID175365014
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-2-ol
SMILESCC(O)C(C)NC[C@@]1(C)C=CC=CC1
InChIInChI=1S/C12H21NO/c1-10(11(2)14)13-9-12(3)7-5-4-6-8-12/h4-7,10-11,13-14H,8-9H2,1-3H3/t10?,11?,12-/m0/s1
InChIKeyFKACEOFFDJZHJS-MCIGGMRASA-N
XLogP1.87
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-2-ol?
The IUPAC name of 3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-2-ol (CID 175365014) is 3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-2-ol.
What is the SMILES notation for 3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-2-ol?
The canonical SMILES for 3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-2-ol is CC(O)C(C)NC[C@@]1(C)C=CC=CC1.
What is the InChIKey of 3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-2-ol?
The InChIKey is FKACEOFFDJZHJS-MCIGGMRASA-N. The full InChI is InChI=1S/C12H21NO/c1-10(11(2)14)13-9-12(3)7-5-4-6-8-12/h4-7,10-11,13-14H,8-9H2,1-3H3/t10?,11?,12-/m0/s1.
What are the key properties of 3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-2-ol?
3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-2-ol has a molecular weight of 195.31 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-2-ol is sourced from PubChem (CID 175365014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).