4-[[1-hexyl-4-(2-methylphenyl)cyclohexyl]methyl]aniline

C26H37N — CID 22420619

IUPAC4-[[1-hexyl-4-(2-methylphenyl)cyclohexyl]methyl]aniline
SMILESCCCCCCC1(Cc2ccc(N)cc2)CCC(c2ccccc2C)CC1
InChIInChI=1S/C26H37N/c1-3-4-5-8-17-26(20-22-11-13-24(27)14-12-22)18-15-23(16-19-26)25-10-7-6-9-21(25)2/h6-7,9-14,23H,3-5,8,15-20,27H2,1-2H3
InChIKeyYURAYNDUIMMNNN-UHFFFAOYSA-N
MW363.59 g/mol
LogP7.43
Rot. Bonds8

About 4-[[1-hexyl-4-(2-methylphenyl)cyclohexyl]methyl]aniline

4-[[1-hexyl-4-(2-methylphenyl)cyclohexyl]methyl]aniline (PubChem CID 22420619) has the molecular formula C26H37N and a molecular weight of 363.59 g/mol. Its IUPAC name is 4-[[1-hexyl-4-(2-methylphenyl)cyclohexyl]methyl]aniline.

Molecular Properties

Compound Name4-[[1-hexyl-4-(2-methylphenyl)cyclohexyl]methyl]aniline
PubChem CID22420619
Molecular FormulaC26H37N
Molecular Weight363.59 g/mol
Exact Mass363.29
IUPAC Name4-[[1-hexyl-4-(2-methylphenyl)cyclohexyl]methyl]aniline
SMILESCCCCCCC1(Cc2ccc(N)cc2)CCC(c2ccccc2C)CC1
InChIInChI=1S/C26H37N/c1-3-4-5-8-17-26(20-22-11-13-24(27)14-12-22)18-15-23(16-19-26)25-10-7-6-9-21(25)2/h6-7,9-14,23H,3-5,8,15-20,27H2,1-2H3
InChIKeyYURAYNDUIMMNNN-UHFFFAOYSA-N
XLogP7.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[1-heptyl-4-(2-methylphenyl)cyclohexyl]methyl]aniline
CID 22420565
4-[[1-heptyl-4-(3-methylphenyl)cyclohexyl]methyl]aniline
CID 22420570
(1-octylcyclohexyl)methylbenzene
CID 90738886
3-benzyl-3-nonylazetidine
CID 79451822
4-[[1-ethyl-4-(3-ethylphenyl)cyclohexyl]methyl]aniline
CID 22420548
1-hexyl-4-methyl-3,4-dihydro-2H-naphthalen-1-amine
CID 115419755
2-[(4-aminophenyl)methyl]-6-[4-(4-octylcyclohexyl)cyclohexyl]aniline
CID 139879951
1-amino-4-(2-methylphenyl)cyclohexane-1-carboxylic acid
CID 82290126
2-(4-aminophenyl)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 124595059
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906
2-(4-aminophenyl)-1-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119042669

Frequently Asked Questions

What is the IUPAC name of 4-[[1-hexyl-4-(2-methylphenyl)cyclohexyl]methyl]aniline?
The IUPAC name of 4-[[1-hexyl-4-(2-methylphenyl)cyclohexyl]methyl]aniline (CID 22420619) is 4-[[1-hexyl-4-(2-methylphenyl)cyclohexyl]methyl]aniline.
What is the SMILES notation for 4-[[1-hexyl-4-(2-methylphenyl)cyclohexyl]methyl]aniline?
The canonical SMILES for 4-[[1-hexyl-4-(2-methylphenyl)cyclohexyl]methyl]aniline is CCCCCCC1(Cc2ccc(N)cc2)CCC(c2ccccc2C)CC1.
What is the InChIKey of 4-[[1-hexyl-4-(2-methylphenyl)cyclohexyl]methyl]aniline?
The InChIKey is YURAYNDUIMMNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N/c1-3-4-5-8-17-26(20-22-11-13-24(27)14-12-22)18-15-23(16-19-26)25-10-7-6-9-21(25)2/h6-7,9-14,23H,3-5,8,15-20,27H2,1-2H3.
What are the key properties of 4-[[1-hexyl-4-(2-methylphenyl)cyclohexyl]methyl]aniline?
4-[[1-hexyl-4-(2-methylphenyl)cyclohexyl]methyl]aniline has a molecular weight of 363.59 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-hexyl-4-(2-methylphenyl)cyclohexyl]methyl]aniline is sourced from PubChem (CID 22420619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).