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

C12H21NO — CID 140710939

IUPAC(3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol
SMILESC[C@H](CCO)NC[C@]1(C)C=CC=CC1
InChIInChI=1S/C12H21NO/c1-11(6-9-14)13-10-12(2)7-4-3-5-8-12/h3-5,7,11,13-14H,6,8-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyQPGPVJSHPOLYEC-VXGBXAGGSA-N
MW195.31 g/mol
LogP1.87
Rot. Bonds5

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

(3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol (PubChem CID 140710939) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol.

Molecular Properties

Compound Name(3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol
PubChem CID140710939
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol
SMILESC[C@H](CCO)NC[C@]1(C)C=CC=CC1
InChIInChI=1S/C12H21NO/c1-11(6-9-14)13-10-12(2)7-4-3-5-8-12/h3-5,7,11,13-14H,6,8-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyQPGPVJSHPOLYEC-VXGBXAGGSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol?
The IUPAC name of (3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol (CID 140710939) is (3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol.
What is the SMILES notation for (3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol?
The canonical SMILES for (3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol is C[C@H](CCO)NC[C@]1(C)C=CC=CC1.
What is the InChIKey of (3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol?
The InChIKey is QPGPVJSHPOLYEC-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H21NO/c1-11(6-9-14)13-10-12(2)7-4-3-5-8-12/h3-5,7,11,13-14H,6,8-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol?
(3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol has a molecular weight of 195.31 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]butan-1-ol is sourced from PubChem (CID 140710939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).