N-tert-butyl-N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine

C23H32ClNO — CID 22733773

IUPACN-tert-butyl-N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine
SMILESCC(ON(C(c1ccccc1)C(C)C)C(C)(C)C)c1ccc(CCl)cc1
InChIInChI=1S/C23H32ClNO/c1-17(2)22(21-10-8-7-9-11-21)25(23(4,5)6)26-18(3)20-14-12-19(16-24)13-15-20/h7-15,17-18,22H,16H2,1-6H3
InChIKeyWZYBDTCNEIULNZ-UHFFFAOYSA-N
MW373.97 g/mol
LogP6.92
Rot. Bonds7

About N-tert-butyl-N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine

N-tert-butyl-N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine (PubChem CID 22733773) has the molecular formula C23H32ClNO and a molecular weight of 373.97 g/mol. Its IUPAC name is N-tert-butyl-N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine
PubChem CID22733773
Molecular FormulaC23H32ClNO
Molecular Weight373.97 g/mol
Exact Mass373.22
IUPAC NameN-tert-butyl-N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine
SMILESCC(ON(C(c1ccccc1)C(C)C)C(C)(C)C)c1ccc(CCl)cc1
InChIInChI=1S/C23H32ClNO/c1-17(2)22(21-10-8-7-9-11-21)25(23(4,5)6)26-18(3)20-14-12-19(16-24)13-15-20/h7-15,17-18,22H,16H2,1-6H3
InChIKeyWZYBDTCNEIULNZ-UHFFFAOYSA-N
XLogP6.92
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.97
LogP ≤ 56.92
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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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine?
The IUPAC name of N-tert-butyl-N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine (CID 22733773) is N-tert-butyl-N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine.
What is the SMILES notation for N-tert-butyl-N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine?
The canonical SMILES for N-tert-butyl-N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine is CC(ON(C(c1ccccc1)C(C)C)C(C)(C)C)c1ccc(CCl)cc1.
What is the InChIKey of N-tert-butyl-N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine?
The InChIKey is WZYBDTCNEIULNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClNO/c1-17(2)22(21-10-8-7-9-11-21)25(23(4,5)6)26-18(3)20-14-12-19(16-24)13-15-20/h7-15,17-18,22H,16H2,1-6H3.
What are the key properties of N-tert-butyl-N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine?
N-tert-butyl-N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine has a molecular weight of 373.97 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine is sourced from PubChem (CID 22733773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).