3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline

C25H35NO — CID 53387394

IUPAC3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
SMILESCC1(C)CC(CCNc2cccc(C(C)(C)C)c2)(c2ccccc2)CCO1
InChIInChI=1S/C25H35NO/c1-23(2,3)21-12-9-13-22(18-21)26-16-14-25(20-10-7-6-8-11-20)15-17-27-24(4,5)19-25/h6-13,18,26H,14-17,19H2,1-5H3
InChIKeyUQVCHLFKAFFRFR-UHFFFAOYSA-N
MW365.56 g/mol
LogP6.31
Rot. Bonds5

About 3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline

3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline (PubChem CID 53387394) has the molecular formula C25H35NO and a molecular weight of 365.56 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
PubChem CID53387394
Molecular FormulaC25H35NO
Molecular Weight365.56 g/mol
Exact Mass365.27
IUPAC Name3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
SMILESCC1(C)CC(CCNc2cccc(C(C)(C)C)c2)(c2ccccc2)CCO1
InChIInChI=1S/C25H35NO/c1-23(2,3)21-12-9-13-22(18-21)26-16-14-25(20-10-7-6-8-11-20)15-17-27-24(4,5)19-25/h6-13,18,26H,14-17,19H2,1-5H3
InChIKeyUQVCHLFKAFFRFR-UHFFFAOYSA-N
XLogP6.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid
CID 53388189
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-propan-2-ylaniline
CID 53387392
4-N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methylpyrimidine-4,6-diamine
CID 97132520
2-[(4S)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethylazanium
CID 2013212
N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]benzenesulfonamide
CID 1076269
4-[2-(dimethylsulfamoylamino)ethyl]-2,2-dimethyl-4-phenyloxane
CID 131909737
1-amino-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]cyclopropane-1-carboxamide
CID 56861115
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 138384882
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methyl-6-oxo-1H-pyridine-4-carboxamide
CID 99950061
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56749765
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-propan-2-ylsulfanylacetamide
CID 126438751
(1S)-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine
CID 1341544

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline?
The IUPAC name of 3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline (CID 53387394) is 3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline.
What is the SMILES notation for 3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline?
The canonical SMILES for 3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline is CC1(C)CC(CCNc2cccc(C(C)(C)C)c2)(c2ccccc2)CCO1.
What is the InChIKey of 3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline?
The InChIKey is UQVCHLFKAFFRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO/c1-23(2,3)21-12-9-13-22(18-21)26-16-14-25(20-10-7-6-8-11-20)15-17-27-24(4,5)19-25/h6-13,18,26H,14-17,19H2,1-5H3.
What are the key properties of 3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline?
3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline has a molecular weight of 365.56 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline is sourced from PubChem (CID 53387394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).