2-[4-[4-(4,4-dimethylpentyl)phenyl]phenyl]ethanamine

C21H29N — CID 170059599

IUPAC2-[4-[4-(4,4-dimethylpentyl)phenyl]phenyl]ethanamine
SMILESCC(C)(C)CCCc1ccc(-c2ccc(CCN)cc2)cc1
InChIInChI=1S/C21H29N/c1-21(2,3)15-4-5-17-6-10-19(11-7-17)20-12-8-18(9-13-20)14-16-22/h6-13H,4-5,14-16,22H2,1-3H3
InChIKeyWAGTXVAWJBOFEG-UHFFFAOYSA-N
MW295.47 g/mol
LogP5.22
Rot. Bonds6

About 2-[4-[4-(4,4-dimethylpentyl)phenyl]phenyl]ethanamine

2-[4-[4-(4,4-dimethylpentyl)phenyl]phenyl]ethanamine (PubChem CID 170059599) has the molecular formula C21H29N and a molecular weight of 295.47 g/mol. Its IUPAC name is 2-[4-[4-(4,4-dimethylpentyl)phenyl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[4-(4,4-dimethylpentyl)phenyl]phenyl]ethanamine
PubChem CID170059599
Molecular FormulaC21H29N
Molecular Weight295.47 g/mol
Exact Mass295.23
IUPAC Name2-[4-[4-(4,4-dimethylpentyl)phenyl]phenyl]ethanamine
SMILESCC(C)(C)CCCc1ccc(-c2ccc(CCN)cc2)cc1
InChIInChI=1S/C21H29N/c1-21(2,3)15-4-5-17-6-10-19(11-7-17)20-12-8-18(9-13-20)14-16-22/h6-13H,4-5,14-16,22H2,1-3H3
InChIKeyWAGTXVAWJBOFEG-UHFFFAOYSA-N
XLogP5.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.47
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,4-bis(10,10-dimethylundecyl)benzene
CID 151982772
4-(4,4-dimethylpentyl)phenol
CID 20692467
2-[4-(3,3-difluorobutyl)phenyl]ethanamine
CID 84679777
2-[4-(2-aminoethyl)phenyl]ethanamine;hydroiodide
CID 175484243
2-[4-(2-aminoethyl)phenyl]ethanamine;hydrochloride
CID 68536204
methanamine;2-(4-methylphenyl)ethanamine
CID 144589082
2-[4-(3-fluoropropyl)phenyl]ethanamine
CID 84658157
tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
CID 58148672
ethyl 4-(4,4-dimethylpentyl)benzoate
CID 59479842
27,27-dimethyloctacosylbenzene
CID 140589361
2-(4-phenylphenyl)ethanamine;(4-phenylphenyl)methanamine
CID 160539387
4,4-dimethylpentan-1-amine
CID 14454757

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4,4-dimethylpentyl)phenyl]phenyl]ethanamine?
The IUPAC name of 2-[4-[4-(4,4-dimethylpentyl)phenyl]phenyl]ethanamine (CID 170059599) is 2-[4-[4-(4,4-dimethylpentyl)phenyl]phenyl]ethanamine.
What is the SMILES notation for 2-[4-[4-(4,4-dimethylpentyl)phenyl]phenyl]ethanamine?
The canonical SMILES for 2-[4-[4-(4,4-dimethylpentyl)phenyl]phenyl]ethanamine is CC(C)(C)CCCc1ccc(-c2ccc(CCN)cc2)cc1.
What is the InChIKey of 2-[4-[4-(4,4-dimethylpentyl)phenyl]phenyl]ethanamine?
The InChIKey is WAGTXVAWJBOFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N/c1-21(2,3)15-4-5-17-6-10-19(11-7-17)20-12-8-18(9-13-20)14-16-22/h6-13H,4-5,14-16,22H2,1-3H3.
What are the key properties of 2-[4-[4-(4,4-dimethylpentyl)phenyl]phenyl]ethanamine?
2-[4-[4-(4,4-dimethylpentyl)phenyl]phenyl]ethanamine has a molecular weight of 295.47 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4,4-dimethylpentyl)phenyl]phenyl]ethanamine is sourced from PubChem (CID 170059599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).