N-[1-[4-(aminomethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;N-[1-[4-(chloromethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;methane

C41H58ClN3O2 — CID 158401732

IUPACN-[1-[4-(aminomethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;N-[1-[4-(chloromethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;methane
SMILESC.CC(ON(C)C(c1ccccc1)C(C)C)c1ccc(CCl)cc1.CC(ON(C)C(c1ccccc1)C(C)C)c1ccc(CN)cc1
InChIInChI=1S/C20H26ClNO.C20H28N2O.CH4/c2*1-15(2)20(19-8-6-5-7-9-19)22(4)23-16(3)18-12-10-17(14-21)11-13-18;/h5-13,15-16,20H,14H2,1-4H3;5-13,15-16,20H,14,21H2,1-4H3;1H4
InChIKeyGYEMNFNGAZPMCG-UHFFFAOYSA-N
MW660.39 g/mol
LogP10.85
Rot. Bonds14

About N-[1-[4-(aminomethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;N-[1-[4-(chloromethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;methane

N-[1-[4-(aminomethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;N-[1-[4-(chloromethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;methane (PubChem CID 158401732) has the molecular formula C41H58ClN3O2 and a molecular weight of 660.39 g/mol. Its IUPAC name is N-[1-[4-(aminomethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;N-[1-[4-(chloromethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;methane.

Molecular Properties

Compound NameN-[1-[4-(aminomethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;N-[1-[4-(chloromethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;methane
PubChem CID158401732
Molecular FormulaC41H58ClN3O2
Molecular Weight660.39 g/mol
Exact Mass659.42
IUPAC NameN-[1-[4-(aminomethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;N-[1-[4-(chloromethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;methane
SMILESC.CC(ON(C)C(c1ccccc1)C(C)C)c1ccc(CCl)cc1.CC(ON(C)C(c1ccccc1)C(C)C)c1ccc(CN)cc1
InChIInChI=1S/C20H26ClNO.C20H28N2O.CH4/c2*1-15(2)20(19-8-6-5-7-9-19)22(4)23-16(3)18-12-10-17(14-21)11-13-18;/h5-13,15-16,20H,14H2,1-4H3;5-13,15-16,20H,14,21H2,1-4H3;1H4
InChIKeyGYEMNFNGAZPMCG-UHFFFAOYSA-N
XLogP10.85
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.39
LogP ≤ 510.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-N-tert-butyl-N-[(1R)-1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine
CID 125037675
N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-N-(1-phenylethyl)propan-2-amine
CID 101256886
N-(1-cyclohexa-1,5-dien-1-ylethoxy)-N,2-dimethyl-1-phenylpropan-1-amine;methane
CID 159779840
1-(chloromethyl)-3-(1-phenylethoxy)benzene
CID 175182456
[4-[3-(1-phenylethoxy)propoxy]phenyl]methanamine
CID 43254276
N-tert-butyl-N-[1-[4-[[4-[2-[4-[[4-[1-[tert-butyl-[(1R)-2-methyl-1-phenylpropyl]amino]oxyethyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine
CID 91298010
2-[4-(aminomethyl)phenyl]-2-phenylethanamine
CID 53429078
1-(chloromethyl)-4-(1-phenylbutyl)benzene
CID 22408251
[4-(1-pyrrol-1-ylethyl)phenyl]methanamine
CID 61032949
[4-(3-methylbutan-2-yl)phenyl]methanamine
CID 115015008
1-(chloromethoxy)ethylbenzene
CID 13140582
chloromethylbenzene;methane
CID 174969037

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(aminomethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;N-[1-[4-(chloromethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;methane?
The IUPAC name of N-[1-[4-(aminomethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;N-[1-[4-(chloromethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;methane (CID 158401732) is N-[1-[4-(aminomethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;N-[1-[4-(chloromethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;methane.
What is the SMILES notation for N-[1-[4-(aminomethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;N-[1-[4-(chloromethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;methane?
The canonical SMILES for N-[1-[4-(aminomethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;N-[1-[4-(chloromethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;methane is C.CC(ON(C)C(c1ccccc1)C(C)C)c1ccc(CCl)cc1.CC(ON(C)C(c1ccccc1)C(C)C)c1ccc(CN)cc1.
What is the InChIKey of N-[1-[4-(aminomethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;N-[1-[4-(chloromethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;methane?
The InChIKey is GYEMNFNGAZPMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO.C20H28N2O.CH4/c2*1-15(2)20(19-8-6-5-7-9-19)22(4)23-16(3)18-12-10-17(14-21)11-13-18;/h5-13,15-16,20H,14H2,1-4H3;5-13,15-16,20H,14,21H2,1-4H3;1H4.
What are the key properties of N-[1-[4-(aminomethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;N-[1-[4-(chloromethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;methane?
N-[1-[4-(aminomethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;N-[1-[4-(chloromethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;methane has a molecular weight of 660.39 g/mol, XLogP of 10.85, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(aminomethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;N-[1-[4-(chloromethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;methane is sourced from PubChem (CID 158401732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).