N-[[4-(dimethylamino)phenyl]methyl]-2,6-di(propan-2-yl)oxan-4-amine;hydrochloride

C20H35ClN2O — CID 134693445

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2,6-di(propan-2-yl)oxan-4-amine;hydrochloride
SMILESCC(C)C1CC(NCc2ccc(N(C)C)cc2)CC(C(C)C)O1.Cl
InChIInChI=1S/C20H34N2O.ClH/c1-14(2)19-11-17(12-20(23-19)15(3)4)21-13-16-7-9-18(10-8-16)22(5)6;/h7-10,14-15,17,19-21H,11-13H2,1-6H3;1H
InChIKeyAWUCUQAEYKAKIE-UHFFFAOYSA-N
MW354.97 g/mol
LogP4.49
Rot. Bonds6

About N-[[4-(dimethylamino)phenyl]methyl]-2,6-di(propan-2-yl)oxan-4-amine;hydrochloride

N-[[4-(dimethylamino)phenyl]methyl]-2,6-di(propan-2-yl)oxan-4-amine;hydrochloride (PubChem CID 134693445) has the molecular formula C20H35ClN2O and a molecular weight of 354.97 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2,6-di(propan-2-yl)oxan-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2,6-di(propan-2-yl)oxan-4-amine;hydrochloride
PubChem CID134693445
Molecular FormulaC20H35ClN2O
Molecular Weight354.97 g/mol
Exact Mass354.24
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2,6-di(propan-2-yl)oxan-4-amine;hydrochloride
SMILESCC(C)C1CC(NCc2ccc(N(C)C)cc2)CC(C(C)C)O1.Cl
InChIInChI=1S/C20H34N2O.ClH/c1-14(2)19-11-17(12-20(23-19)15(3)4)21-13-16-7-9-18(10-8-16)22(5)6;/h7-10,14-15,17,19-21H,11-13H2,1-6H3;1H
InChIKeyAWUCUQAEYKAKIE-UHFFFAOYSA-N
XLogP4.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.97
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2,6-di(propan-2-yl)oxan-4-amine;hydrochloride?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2,6-di(propan-2-yl)oxan-4-amine;hydrochloride (CID 134693445) is N-[[4-(dimethylamino)phenyl]methyl]-2,6-di(propan-2-yl)oxan-4-amine;hydrochloride.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2,6-di(propan-2-yl)oxan-4-amine;hydrochloride?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2,6-di(propan-2-yl)oxan-4-amine;hydrochloride is CC(C)C1CC(NCc2ccc(N(C)C)cc2)CC(C(C)C)O1.Cl.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2,6-di(propan-2-yl)oxan-4-amine;hydrochloride?
The InChIKey is AWUCUQAEYKAKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O.ClH/c1-14(2)19-11-17(12-20(23-19)15(3)4)21-13-16-7-9-18(10-8-16)22(5)6;/h7-10,14-15,17,19-21H,11-13H2,1-6H3;1H.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2,6-di(propan-2-yl)oxan-4-amine;hydrochloride?
N-[[4-(dimethylamino)phenyl]methyl]-2,6-di(propan-2-yl)oxan-4-amine;hydrochloride has a molecular weight of 354.97 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2,6-di(propan-2-yl)oxan-4-amine;hydrochloride is sourced from PubChem (CID 134693445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).