N-[[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine

C17H27ClN2O — CID 81147425

IUPACN-[[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(N2CC(C)OC(C)C2)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-12(2)8-19-9-15-5-6-17(16(18)7-15)20-10-13(3)21-14(4)11-20/h5-7,12-14,19H,8-11H2,1-4H3
InChIKeyOHYLXGZQNOZZOM-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.70
Rot. Bonds5

About N-[[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine

N-[[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 81147425) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is N-[[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID81147425
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC NameN-[[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(N2CC(C)OC(C)C2)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-12(2)8-19-9-15-5-6-17(16(18)7-15)20-10-13(3)21-14(4)11-20/h5-7,12-14,19H,8-11H2,1-4H3
InChIKeyOHYLXGZQNOZZOM-UHFFFAOYSA-N
XLogP3.70
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]-4-methylpiperidin-3-ol
CID 102960937
1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol
CID 81149037
N-[[5-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62284909
N-[[2-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]methyl]-2-methylpropan-1-amine
CID 104959435
N-[[3-chloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 81147437
N-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 63058724
(1S)-1-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]ethanol
CID 78939185
N-[[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 105074615
N-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 104960884
N-[[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 81149134
(2R,6S)-4-(4-tert-butyl-2-chlorophenyl)-2,6-dimethylmorpholine
CID 129268171
N-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine
CID 104961341

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine (CID 81147425) is N-[[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(N2CC(C)OC(C)C2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is OHYLXGZQNOZZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-12(2)8-19-9-15-5-6-17(16(18)7-15)20-10-13(3)21-14(4)11-20/h5-7,12-14,19H,8-11H2,1-4H3.
What are the key properties of N-[[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 310.87 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 81147425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).