N-(3,4-dimethylcyclohexyl)-4-propoxyaniline

C17H27NO — CID 64745627

IUPACN-(3,4-dimethylcyclohexyl)-4-propoxyaniline
SMILESCCCOc1ccc(NC2CCC(C)C(C)C2)cc1
InChIInChI=1S/C17H27NO/c1-4-11-19-17-9-7-15(8-10-17)18-16-6-5-13(2)14(3)12-16/h7-10,13-14,16,18H,4-6,11-12H2,1-3H3
InChIKeyDSEKYJJMEUHYKR-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.71
Rot. Bonds5

About N-(3,4-dimethylcyclohexyl)-4-propoxyaniline

N-(3,4-dimethylcyclohexyl)-4-propoxyaniline (PubChem CID 64745627) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-(3,4-dimethylcyclohexyl)-4-propoxyaniline.

Molecular Properties

Compound NameN-(3,4-dimethylcyclohexyl)-4-propoxyaniline
PubChem CID64745627
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-(3,4-dimethylcyclohexyl)-4-propoxyaniline
SMILESCCCOc1ccc(NC2CCC(C)C(C)C2)cc1
InChIInChI=1S/C17H27NO/c1-4-11-19-17-9-7-15(8-10-17)18-16-6-5-13(2)14(3)12-16/h7-10,13-14,16,18H,4-6,11-12H2,1-3H3
InChIKeyDSEKYJJMEUHYKR-UHFFFAOYSA-N
XLogP4.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethylcyclohexyl)-4-methoxyaniline
CID 64731604
4-(4-propoxyanilino)cyclohexan-1-ol
CID 106594574
N-(4-propoxyphenyl)piperidin-4-amine
CID 62327639
1,5-dimethyl-N-(4-propoxyphenyl)pyrrolidin-3-amine
CID 81466938
N-(3,4-dimethylcyclohexyl)-4-ethylsulfonylaniline
CID 64731826
N-(4-propoxyphenyl)bicyclo[2.2.1]heptan-2-amine
CID 55194098
4-[2-(dimethylamino)ethoxy]-N-(3-ethylcyclopentyl)aniline
CID 64502151
4-ethoxy-N-(3-methylcyclobutyl)aniline
CID 104859963
4-N-(4-ethoxyphenyl)-1-N-methylcyclohexane-1,4-diamine
CID 117027472
[4-[(3,4-dimethylcyclohexyl)amino]phenyl]urea
CID 64744825
4-[2-(dimethylamino)ethoxy]-N-(3-methylcyclobutyl)aniline
CID 104860156
N-(3-ethylcyclopentyl)-3-propoxyaniline
CID 64501066

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylcyclohexyl)-4-propoxyaniline?
The IUPAC name of N-(3,4-dimethylcyclohexyl)-4-propoxyaniline (CID 64745627) is N-(3,4-dimethylcyclohexyl)-4-propoxyaniline.
What is the SMILES notation for N-(3,4-dimethylcyclohexyl)-4-propoxyaniline?
The canonical SMILES for N-(3,4-dimethylcyclohexyl)-4-propoxyaniline is CCCOc1ccc(NC2CCC(C)C(C)C2)cc1.
What is the InChIKey of N-(3,4-dimethylcyclohexyl)-4-propoxyaniline?
The InChIKey is DSEKYJJMEUHYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-4-11-19-17-9-7-15(8-10-17)18-16-6-5-13(2)14(3)12-16/h7-10,13-14,16,18H,4-6,11-12H2,1-3H3.
What are the key properties of N-(3,4-dimethylcyclohexyl)-4-propoxyaniline?
N-(3,4-dimethylcyclohexyl)-4-propoxyaniline has a molecular weight of 261.41 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylcyclohexyl)-4-propoxyaniline is sourced from PubChem (CID 64745627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).