N-butyl-3-methyl-4-[(4-pentylcyclohexyl)methoxy]aniline

C23H39NO — CID 19008449

IUPACN-butyl-3-methyl-4-[(4-pentylcyclohexyl)methoxy]aniline
SMILESCCCCCC1CCC(COc2ccc(NCCCC)cc2C)CC1
InChIInChI=1S/C23H39NO/c1-4-6-8-9-20-10-12-21(13-11-20)18-25-23-15-14-22(17-19(23)3)24-16-7-5-2/h14-15,17,20-21,24H,4-13,16,18H2,1-3H3
InChIKeyWDLLVFGXBWCUGA-UHFFFAOYSA-N
MW345.57 g/mol
LogP6.97
Rot. Bonds11

About N-butyl-3-methyl-4-[(4-pentylcyclohexyl)methoxy]aniline

N-butyl-3-methyl-4-[(4-pentylcyclohexyl)methoxy]aniline (PubChem CID 19008449) has the molecular formula C23H39NO and a molecular weight of 345.57 g/mol. Its IUPAC name is N-butyl-3-methyl-4-[(4-pentylcyclohexyl)methoxy]aniline.

Molecular Properties

Compound NameN-butyl-3-methyl-4-[(4-pentylcyclohexyl)methoxy]aniline
PubChem CID19008449
Molecular FormulaC23H39NO
Molecular Weight345.57 g/mol
Exact Mass345.30
IUPAC NameN-butyl-3-methyl-4-[(4-pentylcyclohexyl)methoxy]aniline
SMILESCCCCCC1CCC(COc2ccc(NCCCC)cc2C)CC1
InChIInChI=1S/C23H39NO/c1-4-6-8-9-20-10-12-21(13-11-20)18-25-23-15-14-22(17-19(23)3)24-16-7-5-2/h14-15,17,20-21,24H,4-13,16,18H2,1-3H3
InChIKeyWDLLVFGXBWCUGA-UHFFFAOYSA-N
XLogP6.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.57
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
1,2,4-trifluoro-5-[(4-pentylcyclohexyl)methoxy]benzene
CID 15250368
1-[(4-butylcyclohexyl)methoxy]-2,4-difluorobenzene
CID 67806514
2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 19792983
1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene
CID 18646819
2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19008189
4-ethoxy-N-ethyl-3-methylaniline
CID 82490653
2-(cyclopropylmethoxy)-4-fluoro-1-methylbenzene;propane
CID 162532018
1-(cyclopropylmethoxy)-4-ethyl-2-methylbenzene
CID 155323138
N-butyl-2-methyl-4-(4-pentylcyclohexyl)aniline
CID 19008174
N-[1-[4-(cyclopropylmethoxy)-3-methylphenyl]ethyl]propan-1-amine
CID 113386847
N-heptyl-3,4-dimethylaniline
CID 43129292

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-methyl-4-[(4-pentylcyclohexyl)methoxy]aniline?
The IUPAC name of N-butyl-3-methyl-4-[(4-pentylcyclohexyl)methoxy]aniline (CID 19008449) is N-butyl-3-methyl-4-[(4-pentylcyclohexyl)methoxy]aniline.
What is the SMILES notation for N-butyl-3-methyl-4-[(4-pentylcyclohexyl)methoxy]aniline?
The canonical SMILES for N-butyl-3-methyl-4-[(4-pentylcyclohexyl)methoxy]aniline is CCCCCC1CCC(COc2ccc(NCCCC)cc2C)CC1.
What is the InChIKey of N-butyl-3-methyl-4-[(4-pentylcyclohexyl)methoxy]aniline?
The InChIKey is WDLLVFGXBWCUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO/c1-4-6-8-9-20-10-12-21(13-11-20)18-25-23-15-14-22(17-19(23)3)24-16-7-5-2/h14-15,17,20-21,24H,4-13,16,18H2,1-3H3.
What are the key properties of N-butyl-3-methyl-4-[(4-pentylcyclohexyl)methoxy]aniline?
N-butyl-3-methyl-4-[(4-pentylcyclohexyl)methoxy]aniline has a molecular weight of 345.57 g/mol, XLogP of 6.97, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methyl-4-[(4-pentylcyclohexyl)methoxy]aniline is sourced from PubChem (CID 19008449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).