2,4-dimethyl-3-pentylaniline

C13H21N — CID 68571869

IUPAC2,4-dimethyl-3-pentylaniline
SMILESCCCCCc1c(C)ccc(N)c1C
InChIInChI=1S/C13H21N/c1-4-5-6-7-12-10(2)8-9-13(14)11(12)3/h8-9H,4-7,14H2,1-3H3
InChIKeyHATMHTXOVQDIMH-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.62
Rot. Bonds4

About 2,4-dimethyl-3-pentylaniline

2,4-dimethyl-3-pentylaniline (PubChem CID 68571869) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 2,4-dimethyl-3-pentylaniline.

Molecular Properties

Compound Name2,4-dimethyl-3-pentylaniline
PubChem CID68571869
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name2,4-dimethyl-3-pentylaniline
SMILESCCCCCc1c(C)ccc(N)c1C
InChIInChI=1S/C13H21N/c1-4-5-6-7-12-10(2)8-9-13(14)11(12)3/h8-9H,4-7,14H2,1-3H3
InChIKeyHATMHTXOVQDIMH-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2,4-dimethylaniline
CID 20714339
2,3-dihexylbenzene-1,4-diamine
CID 18324632
2,4-dihexyl-3-methylaniline
CID 174875923
4-bromo-3-methyl-2-pentylaniline
CID 70568327
2-decylbenzene-1,3-diamine
CID 141061522
2-methyl-3,4-dipropylaniline
CID 70515438
3-butyl-4-methyl-2-phenylaniline
CID 22762469
4-fluoro-3-pentylbenzene-1,2-diamine
CID 66930645
4-heptyl-2-methylaniline
CID 23348805
3,4-dibutylbenzene-1,2-diamine
CID 18764845
1,2-dimethyl-3,4-dioctylbenzene
CID 175311687
azane;1-(chloromethyl)-3,4-dimethyl-2-octylbenzene
CID 66778817

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-pentylaniline?
The IUPAC name of 2,4-dimethyl-3-pentylaniline (CID 68571869) is 2,4-dimethyl-3-pentylaniline.
What is the SMILES notation for 2,4-dimethyl-3-pentylaniline?
The canonical SMILES for 2,4-dimethyl-3-pentylaniline is CCCCCc1c(C)ccc(N)c1C.
What is the InChIKey of 2,4-dimethyl-3-pentylaniline?
The InChIKey is HATMHTXOVQDIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-4-5-6-7-12-10(2)8-9-13(14)11(12)3/h8-9H,4-7,14H2,1-3H3.
What are the key properties of 2,4-dimethyl-3-pentylaniline?
2,4-dimethyl-3-pentylaniline has a molecular weight of 191.32 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-pentylaniline is sourced from PubChem (CID 68571869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).