(2S)-1-[benzyl(tert-butyl)amino]-3-(6-methyl-2-pyridinyl)propan-2-ol

C20H28N2O — CID 95559627

IUPAC(2S)-1-[benzyl(tert-butyl)amino]-3-(6-methyl-2-pyridinyl)propan-2-ol
SMILESCc1cccc(C[C@H](O)CN(Cc2ccccc2)C(C)(C)C)n1
InChIInChI=1S/C20H28N2O/c1-16-9-8-12-18(21-16)13-19(23)15-22(20(2,3)4)14-17-10-6-5-7-11-17/h5-12,19,23H,13-15H2,1-4H3/t19-/m0/s1
InChIKeyCQGFJAOXVRQIFH-IBGZPJMESA-N
MW312.46 g/mol
LogP3.59
Rot. Bonds6

About (2S)-1-[benzyl(tert-butyl)amino]-3-(6-methyl-2-pyridinyl)propan-2-ol

(2S)-1-[benzyl(tert-butyl)amino]-3-(6-methyl-2-pyridinyl)propan-2-ol (PubChem CID 95559627) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is (2S)-1-[benzyl(tert-butyl)amino]-3-(6-methyl-2-pyridinyl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl(tert-butyl)amino]-3-(6-methyl-2-pyridinyl)propan-2-ol
PubChem CID95559627
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name(2S)-1-[benzyl(tert-butyl)amino]-3-(6-methyl-2-pyridinyl)propan-2-ol
SMILESCc1cccc(C[C@H](O)CN(Cc2ccccc2)C(C)(C)C)n1
InChIInChI=1S/C20H28N2O/c1-16-9-8-12-18(21-16)13-19(23)15-22(20(2,3)4)14-17-10-6-5-7-11-17/h5-12,19,23H,13-15H2,1-4H3/t19-/m0/s1
InChIKeyCQGFJAOXVRQIFH-IBGZPJMESA-N
XLogP3.59
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-methyl-2-pyridinyl)butan-2-ol
CID 63200949
1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol
CID 4994762
N,N'-dibenzyl-N,N'-bis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine
CID 102375752
1-[3-amino-2-(aminomethyl)phenoxy]-3-[benzyl(tert-butyl)amino]propan-2-ol
CID 57124165
1-[benzyl(tert-butyl)amino]-3-morpholin-4-ylpropan-2-ol
CID 3742716
2-[ethyl-[(6-methyl-2-pyridinyl)methyl]amino]-2-methylpropanoic acid
CID 79261729
N,N'-dibenzyl-N-[3-[benzyl-[(6-methyl-2-pyridinyl)methyl]amino]propyl]-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine
CID 102022894
1-[benzyl(1-hydroxyethyl)amino]ethanol;hydrochloride
CID 173430538
1,4-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]butan-2-ol
CID 100917591
1-[(6-methyl-2-pyridinyl)amino]-3-phenylpropan-2-ol
CID 133482915
(E)-1-(6-methyl-2-pyridinyl)pent-3-en-2-ol
CID 130124275
(2S)-1-[ethyl-[(6-methyl-2-pyridinyl)methyl]amino]propan-2-ol
CID 103935273

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl(tert-butyl)amino]-3-(6-methyl-2-pyridinyl)propan-2-ol?
The IUPAC name of (2S)-1-[benzyl(tert-butyl)amino]-3-(6-methyl-2-pyridinyl)propan-2-ol (CID 95559627) is (2S)-1-[benzyl(tert-butyl)amino]-3-(6-methyl-2-pyridinyl)propan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl(tert-butyl)amino]-3-(6-methyl-2-pyridinyl)propan-2-ol?
The canonical SMILES for (2S)-1-[benzyl(tert-butyl)amino]-3-(6-methyl-2-pyridinyl)propan-2-ol is Cc1cccc(C[C@H](O)CN(Cc2ccccc2)C(C)(C)C)n1.
What is the InChIKey of (2S)-1-[benzyl(tert-butyl)amino]-3-(6-methyl-2-pyridinyl)propan-2-ol?
The InChIKey is CQGFJAOXVRQIFH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H28N2O/c1-16-9-8-12-18(21-16)13-19(23)15-22(20(2,3)4)14-17-10-6-5-7-11-17/h5-12,19,23H,13-15H2,1-4H3/t19-/m0/s1.
What are the key properties of (2S)-1-[benzyl(tert-butyl)amino]-3-(6-methyl-2-pyridinyl)propan-2-ol?
(2S)-1-[benzyl(tert-butyl)amino]-3-(6-methyl-2-pyridinyl)propan-2-ol has a molecular weight of 312.46 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl(tert-butyl)amino]-3-(6-methyl-2-pyridinyl)propan-2-ol is sourced from PubChem (CID 95559627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).