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

C23H32ClNO — CID 125037675

IUPAC(1S)-N-tert-butyl-N-[(1R)-1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine
SMILESCC(C)[C@@H](c1ccccc1)N(O[C@H](C)c1ccc(CCl)cc1)C(C)(C)C
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/t18-,22+/m1/s1
InChIKeyWZYBDTCNEIULNZ-GCJKJVERSA-N
MW373.97 g/mol
LogP6.92
Rot. Bonds7

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

(1S)-N-tert-butyl-N-[(1R)-1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine (PubChem CID 125037675) has the molecular formula C23H32ClNO and a molecular weight of 373.97 g/mol. Its IUPAC name is (1S)-N-tert-butyl-N-[(1R)-1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine.

Molecular Properties

Compound Name(1S)-N-tert-butyl-N-[(1R)-1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine
PubChem CID125037675
Molecular FormulaC23H32ClNO
Molecular Weight373.97 g/mol
Exact Mass373.22
IUPAC Name(1S)-N-tert-butyl-N-[(1R)-1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine
SMILESCC(C)[C@@H](c1ccccc1)N(O[C@H](C)c1ccc(CCl)cc1)C(C)(C)C
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/t18-,22+/m1/s1
InChIKeyWZYBDTCNEIULNZ-GCJKJVERSA-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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Related Compounds

N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-N-(1-phenylethyl)propan-2-amine
CID 101256886
4-[1-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxyethyl]phenol
CID 87840436
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
N-tert-butyl-N-[1-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-3-phenylbutoxy]-2-methyl-1-phenylpropan-1-amine
CID 59801505
(Z)-benzylidene-tert-butyl-hydroxyazanium;N-tert-butyl-N-(2-methyl-1-phenylpropyl)hydroxylamine;N-tert-butyl-2-methyl-1-phenyl-N-(1-pyridin-4-ylethoxy)propan-1-amine
CID 162023064
tert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate
CID 59132546
1-(chloromethyl)-4-(1-phenylbutyl)benzene
CID 22408251
N-tert-butyl-N-(2-methyl-1-phenylpropyl)hydroxylamine;methane
CID 158212954
methyl 3-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-methyl-2-(2-phenylpropyl)hexanoate
CID 121447581
2-methyl-N-(1-phenylpropyl)-N-propan-2-yloxypropan-2-amine
CID 88884683
3-[tert-butyl(1-phenylethoxy)amino]-3-methylbutanoic acid
CID 141349315

Frequently Asked Questions

What is the IUPAC name of (1S)-N-tert-butyl-N-[(1R)-1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine?
The IUPAC name of (1S)-N-tert-butyl-N-[(1R)-1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine (CID 125037675) is (1S)-N-tert-butyl-N-[(1R)-1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine.
What is the SMILES notation for (1S)-N-tert-butyl-N-[(1R)-1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine?
The canonical SMILES for (1S)-N-tert-butyl-N-[(1R)-1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine is CC(C)[C@@H](c1ccccc1)N(O[C@H](C)c1ccc(CCl)cc1)C(C)(C)C.
What is the InChIKey of (1S)-N-tert-butyl-N-[(1R)-1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine?
The InChIKey is WZYBDTCNEIULNZ-GCJKJVERSA-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/t18-,22+/m1/s1.
What are the key properties of (1S)-N-tert-butyl-N-[(1R)-1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine?
(1S)-N-tert-butyl-N-[(1R)-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 (1S)-N-tert-butyl-N-[(1R)-1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine is sourced from PubChem (CID 125037675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).