1,3-bis(3,3-dimethylbutyl)benzene;2-methyl-N-[[2-(3-methylbutyl)phenyl]methyl]propan-2-amine

C34H57N — CID 158053194

IUPAC1,3-bis(3,3-dimethylbutyl)benzene;2-methyl-N-[[2-(3-methylbutyl)phenyl]methyl]propan-2-amine
SMILESCC(C)(C)CCc1cccc(CCC(C)(C)C)c1.CC(C)CCc1ccccc1CNC(C)(C)C
InChIInChI=1S/C18H30.C16H27N/c1-17(2,3)12-10-15-8-7-9-16(14-15)11-13-18(4,5)6;1-13(2)10-11-14-8-6-7-9-15(14)12-17-16(3,4)5/h7-9,14H,10-13H2,1-6H3;6-9,13,17H,10-12H2,1-5H3
InChIKeyFJSQSMFRHATRMC-UHFFFAOYSA-N
MW479.84 g/mol
LogP9.81
Rot. Bonds9

About 1,3-bis(3,3-dimethylbutyl)benzene;2-methyl-N-[[2-(3-methylbutyl)phenyl]methyl]propan-2-amine

1,3-bis(3,3-dimethylbutyl)benzene;2-methyl-N-[[2-(3-methylbutyl)phenyl]methyl]propan-2-amine (PubChem CID 158053194) has the molecular formula C34H57N and a molecular weight of 479.84 g/mol. Its IUPAC name is 1,3-bis(3,3-dimethylbutyl)benzene;2-methyl-N-[[2-(3-methylbutyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound Name1,3-bis(3,3-dimethylbutyl)benzene;2-methyl-N-[[2-(3-methylbutyl)phenyl]methyl]propan-2-amine
PubChem CID158053194
Molecular FormulaC34H57N
Molecular Weight479.84 g/mol
Exact Mass479.45
IUPAC Name1,3-bis(3,3-dimethylbutyl)benzene;2-methyl-N-[[2-(3-methylbutyl)phenyl]methyl]propan-2-amine
SMILESCC(C)(C)CCc1cccc(CCC(C)(C)C)c1.CC(C)CCc1ccccc1CNC(C)(C)C
InChIInChI=1S/C18H30.C16H27N/c1-17(2,3)12-10-15-8-7-9-16(14-15)11-13-18(4,5)6;1-13(2)10-11-14-8-6-7-9-15(14)12-17-16(3,4)5/h7-9,14H,10-13H2,1-6H3;6-9,13,17H,10-12H2,1-5H3
InChIKeyFJSQSMFRHATRMC-UHFFFAOYSA-N
XLogP9.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.84
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-N-tert-butyl-3-[3-(3,3-dimethylbutyl)phenyl]-2-methylpropan-1-amine
CID 177124154
1,3-bis(3-methylbutyl)benzene;ethane
CID 159024866
1-(3-methylbutyl)-3-(2-phenylethyl)benzene
CID 170689671
ethane;1-ethyl-3-(3-methylbutyl)benzene
CID 143683822
1-(3-methylbutyl)-3-phenylbenzene
CID 21063782
N-methyl-1-[3-(3-methylbutyl)phenyl]ethanamine
CID 59900479
methyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate
CID 163670112
2-methyl-N-[[2-(3-methylbutoxy)-3-pyridinyl]methyl]propan-2-amine
CID 62290152
1-(3-methylbutyl)-3-(2-methylpropyl)benzene;1-(3-methylbutyl)-4-(2-methylpropyl)benzene
CID 158814859
N-[[2-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63486343
1-bromo-3-(3,3-dimethylbutyl)benzene
CID 58974913
N-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 54847891

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,3-dimethylbutyl)benzene;2-methyl-N-[[2-(3-methylbutyl)phenyl]methyl]propan-2-amine?
The IUPAC name of 1,3-bis(3,3-dimethylbutyl)benzene;2-methyl-N-[[2-(3-methylbutyl)phenyl]methyl]propan-2-amine (CID 158053194) is 1,3-bis(3,3-dimethylbutyl)benzene;2-methyl-N-[[2-(3-methylbutyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for 1,3-bis(3,3-dimethylbutyl)benzene;2-methyl-N-[[2-(3-methylbutyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for 1,3-bis(3,3-dimethylbutyl)benzene;2-methyl-N-[[2-(3-methylbutyl)phenyl]methyl]propan-2-amine is CC(C)(C)CCc1cccc(CCC(C)(C)C)c1.CC(C)CCc1ccccc1CNC(C)(C)C.
What is the InChIKey of 1,3-bis(3,3-dimethylbutyl)benzene;2-methyl-N-[[2-(3-methylbutyl)phenyl]methyl]propan-2-amine?
The InChIKey is FJSQSMFRHATRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30.C16H27N/c1-17(2,3)12-10-15-8-7-9-16(14-15)11-13-18(4,5)6;1-13(2)10-11-14-8-6-7-9-15(14)12-17-16(3,4)5/h7-9,14H,10-13H2,1-6H3;6-9,13,17H,10-12H2,1-5H3.
What are the key properties of 1,3-bis(3,3-dimethylbutyl)benzene;2-methyl-N-[[2-(3-methylbutyl)phenyl]methyl]propan-2-amine?
1,3-bis(3,3-dimethylbutyl)benzene;2-methyl-N-[[2-(3-methylbutyl)phenyl]methyl]propan-2-amine has a molecular weight of 479.84 g/mol, XLogP of 9.81, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,3-dimethylbutyl)benzene;2-methyl-N-[[2-(3-methylbutyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 158053194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).