(2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol

C16H27NO — CID 79253395

IUPAC(2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H27NO/c1-12(2)15(11-18)17-10-13-6-8-14(9-7-13)16(3,4)5/h6-9,12,15,17-18H,10-11H2,1-5H3/t15-/m1/s1
InChIKeyOLWRRCDSFWETHX-OAHLLOKOSA-N
MW249.40 g/mol
LogP3.09
Rot. Bonds5

About (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol

(2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol (PubChem CID 79253395) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol
PubChem CID79253395
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H27NO/c1-12(2)15(11-18)17-10-13-6-8-14(9-7-13)16(3,4)5/h6-9,12,15,17-18H,10-11H2,1-5H3/t15-/m1/s1
InChIKeyOLWRRCDSFWETHX-OAHLLOKOSA-N
XLogP3.09
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-tert-butylphenyl)methylamino]propanoic acid
CID 43467143
2-[[4-(methoxymethyl)phenyl]methylamino]-3-methylbutan-1-ol
CID 79254253
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile
CID 79254098
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol
CID 79253374
methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
CID 43386442
2-[[4-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 43499702
3-methyl-2-[(4-piperidin-1-ylphenyl)methylamino]butan-1-ol
CID 79254755
2-[(4-tert-butylphenyl)methylamino]-N-propan-2-ylpropanamide
CID 115750730
2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentan-3-amine
CID 61468668
(2S)-2-[(6-chloro-3-pyridinyl)methylamino]-3-methylbutan-1-ol
CID 103740251
(2R)-1-[(4-tert-butylphenyl)methylamino]propan-2-ol
CID 39244971
(2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 81145636

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol (CID 79253395) is (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol is CC(C)[C@@H](CO)NCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol?
The InChIKey is OLWRRCDSFWETHX-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H27NO/c1-12(2)15(11-18)17-10-13-6-8-14(9-7-13)16(3,4)5/h6-9,12,15,17-18H,10-11H2,1-5H3/t15-/m1/s1.
What are the key properties of (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol?
(2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol has a molecular weight of 249.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 79253395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).