N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-N-(1-phenylethyl)propan-2-amine

C21H28ClNO — CID 101256886

IUPACN-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-N-(1-phenylethyl)propan-2-amine
SMILESCC(ON(C(C)c1ccccc1)C(C)(C)C)c1ccc(CCl)cc1
InChIInChI=1S/C21H28ClNO/c1-16(19-9-7-6-8-10-19)23(21(3,4)5)24-17(2)20-13-11-18(15-22)12-14-20/h6-14,16-17H,15H2,1-5H3
InChIKeySDMHLLKNDKOFOW-UHFFFAOYSA-N
MW345.91 g/mol
LogP6.28
Rot. Bonds6

About N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-N-(1-phenylethyl)propan-2-amine

N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-N-(1-phenylethyl)propan-2-amine (PubChem CID 101256886) has the molecular formula C21H28ClNO and a molecular weight of 345.91 g/mol. Its IUPAC name is N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-N-(1-phenylethyl)propan-2-amine.

Molecular Properties

Compound NameN-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-N-(1-phenylethyl)propan-2-amine
PubChem CID101256886
Molecular FormulaC21H28ClNO
Molecular Weight345.91 g/mol
Exact Mass345.19
IUPAC NameN-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-N-(1-phenylethyl)propan-2-amine
SMILESCC(ON(C(C)c1ccccc1)C(C)(C)C)c1ccc(CCl)cc1
InChIInChI=1S/C21H28ClNO/c1-16(19-9-7-6-8-10-19)23(21(3,4)5)24-17(2)20-13-11-18(15-22)12-14-20/h6-14,16-17H,15H2,1-5H3
InChIKeySDMHLLKNDKOFOW-UHFFFAOYSA-N
XLogP6.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.91
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-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
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
4-[1-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxyethyl]phenol
CID 87840436
1-(chloromethyl)-4-(1-phenylbutyl)benzene
CID 22408251
2-methyl-N-(1-phenylpropyl)-N-propan-2-yloxypropan-2-amine
CID 88884683
3-[tert-butyl(1-phenylethoxy)amino]-3-methylbutanoic acid
CID 141349315
1-(chloromethoxy)ethylbenzene
CID 13140582
1,4-bis(chloromethyl)benzene;2-chloropropan-2-ylbenzene
CID 157434401
chloromethylbenzene;ruthenium
CID 161305198
1-(chloromethyl)-3-(1-phenylethoxy)benzene
CID 175182456
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate
CID 170167324

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-N-(1-phenylethyl)propan-2-amine?
The IUPAC name of N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-N-(1-phenylethyl)propan-2-amine (CID 101256886) is N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-N-(1-phenylethyl)propan-2-amine.
What is the SMILES notation for N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-N-(1-phenylethyl)propan-2-amine?
The canonical SMILES for N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-N-(1-phenylethyl)propan-2-amine is CC(ON(C(C)c1ccccc1)C(C)(C)C)c1ccc(CCl)cc1.
What is the InChIKey of N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-N-(1-phenylethyl)propan-2-amine?
The InChIKey is SDMHLLKNDKOFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO/c1-16(19-9-7-6-8-10-19)23(21(3,4)5)24-17(2)20-13-11-18(15-22)12-14-20/h6-14,16-17H,15H2,1-5H3.
What are the key properties of N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-N-(1-phenylethyl)propan-2-amine?
N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-N-(1-phenylethyl)propan-2-amine has a molecular weight of 345.91 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-N-(1-phenylethyl)propan-2-amine is sourced from PubChem (CID 101256886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).