1-(dimethylamino)-2-[(4-methylcyclohexa-1,3-dien-1-yl)amino]propan-2-ol

C12H22N2O — CID 144585256

IUPAC1-(dimethylamino)-2-[(4-methylcyclohexa-1,3-dien-1-yl)amino]propan-2-ol
SMILESCC1=CC=C(NC(C)(O)CN(C)C)CC1
InChIInChI=1S/C12H22N2O/c1-10-5-7-11(8-6-10)13-12(2,15)9-14(3)4/h5,7,13,15H,6,8-9H2,1-4H3
InChIKeySTTQEGMMUICAPX-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.47
Rot. Bonds4

About 1-(dimethylamino)-2-[(4-methylcyclohexa-1,3-dien-1-yl)amino]propan-2-ol

1-(dimethylamino)-2-[(4-methylcyclohexa-1,3-dien-1-yl)amino]propan-2-ol (PubChem CID 144585256) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(dimethylamino)-2-[(4-methylcyclohexa-1,3-dien-1-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-2-[(4-methylcyclohexa-1,3-dien-1-yl)amino]propan-2-ol
PubChem CID144585256
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-(dimethylamino)-2-[(4-methylcyclohexa-1,3-dien-1-yl)amino]propan-2-ol
SMILESCC1=CC=C(NC(C)(O)CN(C)C)CC1
InChIInChI=1S/C12H22N2O/c1-10-5-7-11(8-6-10)13-12(2,15)9-14(3)4/h5,7,13,15H,6,8-9H2,1-4H3
InChIKeySTTQEGMMUICAPX-UHFFFAOYSA-N
XLogP1.47
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(dimethylamino)-2-[(4-methylcyclohexa-1,3-dien-1-yl)amino]propan-2-ol?
The IUPAC name of 1-(dimethylamino)-2-[(4-methylcyclohexa-1,3-dien-1-yl)amino]propan-2-ol (CID 144585256) is 1-(dimethylamino)-2-[(4-methylcyclohexa-1,3-dien-1-yl)amino]propan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-2-[(4-methylcyclohexa-1,3-dien-1-yl)amino]propan-2-ol?
The canonical SMILES for 1-(dimethylamino)-2-[(4-methylcyclohexa-1,3-dien-1-yl)amino]propan-2-ol is CC1=CC=C(NC(C)(O)CN(C)C)CC1.
What is the InChIKey of 1-(dimethylamino)-2-[(4-methylcyclohexa-1,3-dien-1-yl)amino]propan-2-ol?
The InChIKey is STTQEGMMUICAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-10-5-7-11(8-6-10)13-12(2,15)9-14(3)4/h5,7,13,15H,6,8-9H2,1-4H3.
What are the key properties of 1-(dimethylamino)-2-[(4-methylcyclohexa-1,3-dien-1-yl)amino]propan-2-ol?
1-(dimethylamino)-2-[(4-methylcyclohexa-1,3-dien-1-yl)amino]propan-2-ol has a molecular weight of 210.32 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-2-[(4-methylcyclohexa-1,3-dien-1-yl)amino]propan-2-ol is sourced from PubChem (CID 144585256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).