N-hexyl-3-(3-methylbutoxy)aniline

C17H29NO — CID 54800922

IUPACN-hexyl-3-(3-methylbutoxy)aniline
SMILESCCCCCCNc1cccc(OCCC(C)C)c1
InChIInChI=1S/C17H29NO/c1-4-5-6-7-12-18-16-9-8-10-17(14-16)19-13-11-15(2)3/h8-10,14-15,18H,4-7,11-13H2,1-3H3
InChIKeyRESUDIIZCRFBNM-UHFFFAOYSA-N
MW263.42 g/mol
LogP5.10
Rot. Bonds10

About N-hexyl-3-(3-methylbutoxy)aniline

N-hexyl-3-(3-methylbutoxy)aniline (PubChem CID 54800922) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is N-hexyl-3-(3-methylbutoxy)aniline.

Molecular Properties

Compound NameN-hexyl-3-(3-methylbutoxy)aniline
PubChem CID54800922
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC NameN-hexyl-3-(3-methylbutoxy)aniline
SMILESCCCCCCNc1cccc(OCCC(C)C)c1
InChIInChI=1S/C17H29NO/c1-4-5-6-7-12-18-16-9-8-10-17(14-16)19-13-11-15(2)3/h8-10,14-15,18H,4-7,11-13H2,1-3H3
InChIKeyRESUDIIZCRFBNM-UHFFFAOYSA-N
XLogP5.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.42
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-N-octylaniline
CID 54800685
N-hexyl-3-(2-methoxyethoxy)aniline
CID 54803081
N-(3-hexoxyphenyl)-N'-(3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808523
3-[2-(dimethylamino)ethoxy]-N-heptylaniline
CID 43720868
N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine
CID 54807056
N-butyl-3-(2-methylpropoxy)aniline
CID 54800101
N-hexyl-3-methoxyaniline
CID 15500485
N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334
N'-(3-hexoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808553
N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808037
N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54805537
3-(3-methylbutoxy)-N-(2-phenylethyl)aniline
CID 54800482

Frequently Asked Questions

What is the IUPAC name of N-hexyl-3-(3-methylbutoxy)aniline?
The IUPAC name of N-hexyl-3-(3-methylbutoxy)aniline (CID 54800922) is N-hexyl-3-(3-methylbutoxy)aniline.
What is the SMILES notation for N-hexyl-3-(3-methylbutoxy)aniline?
The canonical SMILES for N-hexyl-3-(3-methylbutoxy)aniline is CCCCCCNc1cccc(OCCC(C)C)c1.
What is the InChIKey of N-hexyl-3-(3-methylbutoxy)aniline?
The InChIKey is RESUDIIZCRFBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-4-5-6-7-12-18-16-9-8-10-17(14-16)19-13-11-15(2)3/h8-10,14-15,18H,4-7,11-13H2,1-3H3.
What are the key properties of N-hexyl-3-(3-methylbutoxy)aniline?
N-hexyl-3-(3-methylbutoxy)aniline has a molecular weight of 263.42 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-3-(3-methylbutoxy)aniline is sourced from PubChem (CID 54800922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).