(1S)-1-(2-ethyl-5-methylphenyl)butan-1-amine

C13H21N — CID 55296637

IUPAC(1S)-1-(2-ethyl-5-methylphenyl)butan-1-amine
SMILESCCC[C@H](N)c1cc(C)ccc1CC
InChIInChI=1S/C13H21N/c1-4-6-13(14)12-9-10(3)7-8-11(12)5-2/h7-9,13H,4-6,14H2,1-3H3/t13-/m0/s1
InChIKeyPPYNZTPKIJNIBO-ZDUSSCGKSA-N
MW191.32 g/mol
LogP3.36
Rot. Bonds4

About (1S)-1-(2-ethyl-5-methylphenyl)butan-1-amine

(1S)-1-(2-ethyl-5-methylphenyl)butan-1-amine (PubChem CID 55296637) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is (1S)-1-(2-ethyl-5-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-ethyl-5-methylphenyl)butan-1-amine
PubChem CID55296637
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name(1S)-1-(2-ethyl-5-methylphenyl)butan-1-amine
SMILESCCC[C@H](N)c1cc(C)ccc1CC
InChIInChI=1S/C13H21N/c1-4-6-13(14)12-9-10(3)7-8-11(12)5-2/h7-9,13H,4-6,14H2,1-3H3/t13-/m0/s1
InChIKeyPPYNZTPKIJNIBO-ZDUSSCGKSA-N
XLogP3.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-amino-2-(2-ethyl-5-methylphenyl)ethanol
CID 55283638
1-(2-ethyl-5-fluorophenyl)butan-1-amine
CID 55268868
1-(2-bromo-5-methylphenyl)butan-1-amine
CID 83988260
(1R)-1-(2-methoxy-5-methylphenyl)butan-1-amine
CID 55278250
2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride
CID 171232006
(1R)-1-(2-bromo-4-methylphenyl)butan-1-amine;hydrochloride
CID 171202123
1-(5-methyl-2-propan-2-yloxyphenyl)butan-1-amine
CID 82550097
2-(2-ethyl-5-methylphenyl)propan-1-amine
CID 117277659
1-(2,5-diethylphenyl)decan-1-amine
CID 65448585
1-(2,5-dimethylphenyl)propane-1,3-diamine
CID 116932732
2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride
CID 171202311
1-(2-ethyl-4-methylphenyl)butan-1-ol
CID 167052415

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-ethyl-5-methylphenyl)butan-1-amine?
The IUPAC name of (1S)-1-(2-ethyl-5-methylphenyl)butan-1-amine (CID 55296637) is (1S)-1-(2-ethyl-5-methylphenyl)butan-1-amine.
What is the SMILES notation for (1S)-1-(2-ethyl-5-methylphenyl)butan-1-amine?
The canonical SMILES for (1S)-1-(2-ethyl-5-methylphenyl)butan-1-amine is CCC[C@H](N)c1cc(C)ccc1CC.
What is the InChIKey of (1S)-1-(2-ethyl-5-methylphenyl)butan-1-amine?
The InChIKey is PPYNZTPKIJNIBO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H21N/c1-4-6-13(14)12-9-10(3)7-8-11(12)5-2/h7-9,13H,4-6,14H2,1-3H3/t13-/m0/s1.
What are the key properties of (1S)-1-(2-ethyl-5-methylphenyl)butan-1-amine?
(1S)-1-(2-ethyl-5-methylphenyl)butan-1-amine has a molecular weight of 191.32 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-ethyl-5-methylphenyl)butan-1-amine is sourced from PubChem (CID 55296637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).