(2S)-N-tert-butyl-3-[3-(3,3-dimethylbutyl)phenyl]-2-methylpropan-1-amine

C20H35N — CID 177124154

IUPAC(2S)-N-tert-butyl-3-[3-(3,3-dimethylbutyl)phenyl]-2-methylpropan-1-amine
SMILESC[C@H](CNC(C)(C)C)Cc1cccc(CCC(C)(C)C)c1
InChIInChI=1S/C20H35N/c1-16(15-21-20(5,6)7)13-18-10-8-9-17(14-18)11-12-19(2,3)4/h8-10,14,16,21H,11-13,15H2,1-7H3/t16-/m0/s1
InChIKeyILRCYXJJXWUZLA-INIZCTEOSA-N
MW289.51 g/mol
LogP5.23
Rot. Bonds6

About (2S)-N-tert-butyl-3-[3-(3,3-dimethylbutyl)phenyl]-2-methylpropan-1-amine

(2S)-N-tert-butyl-3-[3-(3,3-dimethylbutyl)phenyl]-2-methylpropan-1-amine (PubChem CID 177124154) has the molecular formula C20H35N and a molecular weight of 289.51 g/mol. Its IUPAC name is (2S)-N-tert-butyl-3-[3-(3,3-dimethylbutyl)phenyl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name(2S)-N-tert-butyl-3-[3-(3,3-dimethylbutyl)phenyl]-2-methylpropan-1-amine
PubChem CID177124154
Molecular FormulaC20H35N
Molecular Weight289.51 g/mol
Exact Mass289.28
IUPAC Name(2S)-N-tert-butyl-3-[3-(3,3-dimethylbutyl)phenyl]-2-methylpropan-1-amine
SMILESC[C@H](CNC(C)(C)C)Cc1cccc(CCC(C)(C)C)c1
InChIInChI=1S/C20H35N/c1-16(15-21-20(5,6)7)13-18-10-8-9-17(14-18)11-12-19(2,3)4/h8-10,14,16,21H,11-13,15H2,1-7H3/t16-/m0/s1
InChIKeyILRCYXJJXWUZLA-INIZCTEOSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.51
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-bis(3,3-dimethylbutyl)benzene;2-methyl-N-[[2-(3-methylbutyl)phenyl]methyl]propan-2-amine
CID 158053194
N-tert-butyl-2-methyl-3-(4-methylphenyl)propan-1-amine
CID 62530089
N-tert-butyl-4-(3-fluorophenyl)-2-methylbutan-1-amine
CID 64663958
1-[[3-(3,3-dimethylbutyl)phenyl]methyl]-3-[(3-methylphenyl)methyl]benzene
CID 140940309
N-tert-butyl-2-methyl-3-(4-propan-2-ylphenyl)propan-1-amine
CID 63496736
N-[(2S)-2-[4-(3,3-dimethylbutyl)phenoxy]propyl]-2-methylpropan-2-amine
CID 177295923
N-tert-butyl-2-methyl-3-thiophen-3-ylpropan-1-amine
CID 62530694
N-tert-butyl-4-(3-chlorophenyl)-2,3-dimethylbutan-1-amine
CID 81015548
1-bromo-3-(3,3-dimethylbutyl)benzene
CID 58974913
N-tert-butyl-2-methyl-3-(2-methylquinolin-6-yl)propan-1-amine
CID 81222174
2-methyl-3-[3-(2-methylpropyl)phenyl]-N-propan-2-ylpropan-1-amine
CID 116545803
methyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate
CID 163670112

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-3-[3-(3,3-dimethylbutyl)phenyl]-2-methylpropan-1-amine?
The IUPAC name of (2S)-N-tert-butyl-3-[3-(3,3-dimethylbutyl)phenyl]-2-methylpropan-1-amine (CID 177124154) is (2S)-N-tert-butyl-3-[3-(3,3-dimethylbutyl)phenyl]-2-methylpropan-1-amine.
What is the SMILES notation for (2S)-N-tert-butyl-3-[3-(3,3-dimethylbutyl)phenyl]-2-methylpropan-1-amine?
The canonical SMILES for (2S)-N-tert-butyl-3-[3-(3,3-dimethylbutyl)phenyl]-2-methylpropan-1-amine is C[C@H](CNC(C)(C)C)Cc1cccc(CCC(C)(C)C)c1.
What is the InChIKey of (2S)-N-tert-butyl-3-[3-(3,3-dimethylbutyl)phenyl]-2-methylpropan-1-amine?
The InChIKey is ILRCYXJJXWUZLA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H35N/c1-16(15-21-20(5,6)7)13-18-10-8-9-17(14-18)11-12-19(2,3)4/h8-10,14,16,21H,11-13,15H2,1-7H3/t16-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-3-[3-(3,3-dimethylbutyl)phenyl]-2-methylpropan-1-amine?
(2S)-N-tert-butyl-3-[3-(3,3-dimethylbutyl)phenyl]-2-methylpropan-1-amine has a molecular weight of 289.51 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-3-[3-(3,3-dimethylbutyl)phenyl]-2-methylpropan-1-amine is sourced from PubChem (CID 177124154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).