1-(4-tert-butylphenyl)-3-methyl-2-(propan-2-ylamino)butan-1-ol

C18H31NO — CID 82313652

IUPAC1-(4-tert-butylphenyl)-3-methyl-2-(propan-2-ylamino)butan-1-ol
SMILESCC(C)NC(C(C)C)C(O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H31NO/c1-12(2)16(19-13(3)4)17(20)14-8-10-15(11-9-14)18(5,6)7/h8-13,16-17,19-20H,1-7H3
InChIKeyLRLXMQUXAQMCHB-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.04
Rot. Bonds5

About 1-(4-tert-butylphenyl)-3-methyl-2-(propan-2-ylamino)butan-1-ol

1-(4-tert-butylphenyl)-3-methyl-2-(propan-2-ylamino)butan-1-ol (PubChem CID 82313652) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-methyl-2-(propan-2-ylamino)butan-1-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-methyl-2-(propan-2-ylamino)butan-1-ol
PubChem CID82313652
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name1-(4-tert-butylphenyl)-3-methyl-2-(propan-2-ylamino)butan-1-ol
SMILESCC(C)NC(C(C)C)C(O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H31NO/c1-12(2)16(19-13(3)4)17(20)14-8-10-15(11-9-14)18(5,6)7/h8-13,16-17,19-20H,1-7H3
InChIKeyLRLXMQUXAQMCHB-UHFFFAOYSA-N
XLogP4.04
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,2-bis(4-tert-butylphenyl)ethane-1,2-diol
CID 21199328
(1R)-1-(4-tert-butylphenyl)ethanol
CID 6990572
3-methyl-1-phenyl-2-(1-phenylethylamino)butan-1-ol
CID 82312219
tert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate
CID 163243478
1-(4-tert-butylphenyl)-2-ethylbutan-1-ol
CID 63426874
1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol
CID 170820129
1-(4-tert-butylphenyl)-2-(2-hydroxyethylamino)butan-1-ol
CID 82313635
ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62399198
2-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-methylbutanoic acid
CID 82312223
(1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol
CID 177450380
(1R,2S)-1-amino-1-(4-tert-butylphenyl)-3,3-dimethylbutan-2-ol
CID 171161092
1-(4-ethylphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methylbutan-1-ol
CID 82312760

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-methyl-2-(propan-2-ylamino)butan-1-ol?
The IUPAC name of 1-(4-tert-butylphenyl)-3-methyl-2-(propan-2-ylamino)butan-1-ol (CID 82313652) is 1-(4-tert-butylphenyl)-3-methyl-2-(propan-2-ylamino)butan-1-ol.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-methyl-2-(propan-2-ylamino)butan-1-ol?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-methyl-2-(propan-2-ylamino)butan-1-ol is CC(C)NC(C(C)C)C(O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-methyl-2-(propan-2-ylamino)butan-1-ol?
The InChIKey is LRLXMQUXAQMCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-12(2)16(19-13(3)4)17(20)14-8-10-15(11-9-14)18(5,6)7/h8-13,16-17,19-20H,1-7H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-methyl-2-(propan-2-ylamino)butan-1-ol?
1-(4-tert-butylphenyl)-3-methyl-2-(propan-2-ylamino)butan-1-ol has a molecular weight of 277.45 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-methyl-2-(propan-2-ylamino)butan-1-ol is sourced from PubChem (CID 82313652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).