3-butyl-4-methyl-2-phenylaniline

C17H21N — CID 22762469

IUPAC3-butyl-4-methyl-2-phenylaniline
SMILESCCCCc1c(C)ccc(N)c1-c1ccccc1
InChIInChI=1S/C17H21N/c1-3-4-10-15-13(2)11-12-16(18)17(15)14-8-6-5-7-9-14/h5-9,11-12H,3-4,10,18H2,1-2H3
InChIKeyCMMRNIIBWHUXQN-UHFFFAOYSA-N
MW239.36 g/mol
LogP4.59
Rot. Bonds4

About 3-butyl-4-methyl-2-phenylaniline

3-butyl-4-methyl-2-phenylaniline (PubChem CID 22762469) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-butyl-4-methyl-2-phenylaniline.

Molecular Properties

Compound Name3-butyl-4-methyl-2-phenylaniline
PubChem CID22762469
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Name3-butyl-4-methyl-2-phenylaniline
SMILESCCCCc1c(C)ccc(N)c1-c1ccccc1
InChIInChI=1S/C17H21N/c1-3-4-10-15-13(2)11-12-16(18)17(15)14-8-6-5-7-9-14/h5-9,11-12H,3-4,10,18H2,1-2H3
InChIKeyCMMRNIIBWHUXQN-UHFFFAOYSA-N
XLogP4.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminophenyl)-2-butyl-3-phenylaniline
CID 174875610
2,4-dimethyl-3-pentylaniline
CID 68571869
2-butyl-4-phenylaniline
CID 24835781
3,4-didecyl-2-phenylnaphthalen-1-amine
CID 141323238
1,3-dibutyl-2-phenylbenzene
CID 15421912
3,4-dibutylbenzene-1,2-diamine
CID 18764845
(2-butyl-6-methylphenyl)methanamine
CID 163670855
4-butyl-5-methyl-2-phenyl-3-propan-2-ylphenol
CID 150437166
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
1,2,3,4-tetraphenyl-5,6-dipropylbenzene
CID 102026610
2,3-dihexylbenzene-1,4-diamine
CID 18324632
9,10-dibutylanthracene
CID 605822

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-methyl-2-phenylaniline?
The IUPAC name of 3-butyl-4-methyl-2-phenylaniline (CID 22762469) is 3-butyl-4-methyl-2-phenylaniline.
What is the SMILES notation for 3-butyl-4-methyl-2-phenylaniline?
The canonical SMILES for 3-butyl-4-methyl-2-phenylaniline is CCCCc1c(C)ccc(N)c1-c1ccccc1.
What is the InChIKey of 3-butyl-4-methyl-2-phenylaniline?
The InChIKey is CMMRNIIBWHUXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N/c1-3-4-10-15-13(2)11-12-16(18)17(15)14-8-6-5-7-9-14/h5-9,11-12H,3-4,10,18H2,1-2H3.
What are the key properties of 3-butyl-4-methyl-2-phenylaniline?
3-butyl-4-methyl-2-phenylaniline has a molecular weight of 239.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-methyl-2-phenylaniline is sourced from PubChem (CID 22762469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).