(2S)-2-N-tert-butyl-1-N-ethyl-1-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-methylbutane-1,2-diamine

C20H36N2O — CID 58313578

IUPAC(2S)-2-N-tert-butyl-1-N-ethyl-1-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-methylbutane-1,2-diamine
SMILESCCN(C[C@@H](NC(C)(C)C)C(C)C)[C@@H](C)c1ccccc1OC
InChIInChI=1S/C20H36N2O/c1-9-22(14-18(15(2)3)21-20(5,6)7)16(4)17-12-10-11-13-19(17)23-8/h10-13,15-16,18,21H,9,14H2,1-8H3/t16-,18+/m0/s1
InChIKeyMRUZCBDCBYVOLT-FUHWJXTLSA-N
MW320.52 g/mol
LogP4.49
Rot. Bonds8

About (2S)-2-N-tert-butyl-1-N-ethyl-1-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-methylbutane-1,2-diamine

(2S)-2-N-tert-butyl-1-N-ethyl-1-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-methylbutane-1,2-diamine (PubChem CID 58313578) has the molecular formula C20H36N2O and a molecular weight of 320.52 g/mol. Its IUPAC name is (2S)-2-N-tert-butyl-1-N-ethyl-1-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-tert-butyl-1-N-ethyl-1-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-methylbutane-1,2-diamine
PubChem CID58313578
Molecular FormulaC20H36N2O
Molecular Weight320.52 g/mol
Exact Mass320.28
IUPAC Name(2S)-2-N-tert-butyl-1-N-ethyl-1-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-methylbutane-1,2-diamine
SMILESCCN(C[C@@H](NC(C)(C)C)C(C)C)[C@@H](C)c1ccccc1OC
InChIInChI=1S/C20H36N2O/c1-9-22(14-18(15(2)3)21-20(5,6)7)16(4)17-12-10-11-13-19(17)23-8/h10-13,15-16,18,21H,9,14H2,1-8H3/t16-,18+/m0/s1
InChIKeyMRUZCBDCBYVOLT-FUHWJXTLSA-N
XLogP4.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-ethyl-1-N-[1-(2-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine
CID 70921714
3-amino-4-[ethyl-[(1S)-1-(2-methoxyphenyl)ethyl]amino]butan-1-ol
CID 66916342
1-N-tert-butyl-2-N-ethyl-2-N-[(1S)-1-(2-methoxyphenyl)ethyl]propane-1,2-diamine
CID 58313619
(1R)-N-ethyl-1-(2-methoxyphenyl)-N-methylethanamine
CID 118327627
N-[1-(2-methoxyphenyl)ethyl]-2-methylpentan-3-amine
CID 43766762
2-(tert-butylamino)-N-ethyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 58313557
N-[1-(2-methoxyphenyl)ethyl]-2,4,4-trimethylpentan-2-amine
CID 43731154
1-(2-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82719560
N'-[1-(2-ethoxyphenyl)ethyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79660570
1-methoxy-2-(2,2,4,4-tetramethylpentan-3-yl)benzene
CID 173474378
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 81396737
N-ethyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylpentanamide
CID 58313512

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-tert-butyl-1-N-ethyl-1-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-methylbutane-1,2-diamine?
The IUPAC name of (2S)-2-N-tert-butyl-1-N-ethyl-1-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-methylbutane-1,2-diamine (CID 58313578) is (2S)-2-N-tert-butyl-1-N-ethyl-1-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-methylbutane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-tert-butyl-1-N-ethyl-1-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-methylbutane-1,2-diamine?
The canonical SMILES for (2S)-2-N-tert-butyl-1-N-ethyl-1-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-methylbutane-1,2-diamine is CCN(C[C@@H](NC(C)(C)C)C(C)C)[C@@H](C)c1ccccc1OC.
What is the InChIKey of (2S)-2-N-tert-butyl-1-N-ethyl-1-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-methylbutane-1,2-diamine?
The InChIKey is MRUZCBDCBYVOLT-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H36N2O/c1-9-22(14-18(15(2)3)21-20(5,6)7)16(4)17-12-10-11-13-19(17)23-8/h10-13,15-16,18,21H,9,14H2,1-8H3/t16-,18+/m0/s1.
What are the key properties of (2S)-2-N-tert-butyl-1-N-ethyl-1-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-methylbutane-1,2-diamine?
(2S)-2-N-tert-butyl-1-N-ethyl-1-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-methylbutane-1,2-diamine has a molecular weight of 320.52 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-tert-butyl-1-N-ethyl-1-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-methylbutane-1,2-diamine is sourced from PubChem (CID 58313578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).