3-[3-(2,2-dimethylhexyl)phenyl]propan-1-amine

C17H29N — CID 71016135

IUPAC3-[3-(2,2-dimethylhexyl)phenyl]propan-1-amine
SMILESCCCCC(C)(C)Cc1cccc(CCCN)c1
InChIInChI=1S/C17H29N/c1-4-5-11-17(2,3)14-16-9-6-8-15(13-16)10-7-12-18/h6,8-9,13H,4-5,7,10-12,14,18H2,1-3H3
InChIKeyUIPASDBCTJNOPJ-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.34
Rot. Bonds8

About 3-[3-(2,2-dimethylhexyl)phenyl]propan-1-amine

3-[3-(2,2-dimethylhexyl)phenyl]propan-1-amine (PubChem CID 71016135) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 3-[3-(2,2-dimethylhexyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(2,2-dimethylhexyl)phenyl]propan-1-amine
PubChem CID71016135
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name3-[3-(2,2-dimethylhexyl)phenyl]propan-1-amine
SMILESCCCCC(C)(C)Cc1cccc(CCCN)c1
InChIInChI=1S/C17H29N/c1-4-5-11-17(2,3)14-16-9-6-8-15(13-16)10-7-12-18/h6,8-9,13H,4-5,7,10-12,14,18H2,1-3H3
InChIKeyUIPASDBCTJNOPJ-UHFFFAOYSA-N
XLogP4.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-(3-aminopropyl)phenyl]-2-methylhexan-2-ol
CID 42610750
3-[3-(3-methoxy-3-propylhexyl)phenyl]propan-1-amine
CID 42610459
4-[3-(2-methoxy-2-methylpropyl)phenyl]butan-1-amine
CID 117115621
5-[2-[3-(3-aminopropyl)phenyl]ethynyl]nonan-5-ol
CID 25166543
3-[3-(2-methyl-2-propylpentoxy)phenyl]propan-1-amine
CID 143785905
1,3-di(tetradecyl)benzene
CID 91053224
3-(3-methylphenyl)propan-1-amine
CID 12666388
3-[3-(3-aminopropyl)phenyl]propan-1-ol
CID 42610454
3-pentylaniline
CID 19911390
2-[3-(3-aminopropyl)phenyl]-3,3-dimethylbutan-2-ol
CID 71034690
4-[2-[3-(3-aminopropyl)phenyl]ethenyl]heptan-4-ol
CID 66743795
3-docosylaniline
CID 139654071

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethylhexyl)phenyl]propan-1-amine?
The IUPAC name of 3-[3-(2,2-dimethylhexyl)phenyl]propan-1-amine (CID 71016135) is 3-[3-(2,2-dimethylhexyl)phenyl]propan-1-amine.
What is the SMILES notation for 3-[3-(2,2-dimethylhexyl)phenyl]propan-1-amine?
The canonical SMILES for 3-[3-(2,2-dimethylhexyl)phenyl]propan-1-amine is CCCCC(C)(C)Cc1cccc(CCCN)c1.
What is the InChIKey of 3-[3-(2,2-dimethylhexyl)phenyl]propan-1-amine?
The InChIKey is UIPASDBCTJNOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-4-5-11-17(2,3)14-16-9-6-8-15(13-16)10-7-12-18/h6,8-9,13H,4-5,7,10-12,14,18H2,1-3H3.
What are the key properties of 3-[3-(2,2-dimethylhexyl)phenyl]propan-1-amine?
3-[3-(2,2-dimethylhexyl)phenyl]propan-1-amine has a molecular weight of 247.43 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethylhexyl)phenyl]propan-1-amine is sourced from PubChem (CID 71016135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).