N-[2-(azepan-1-yl)ethyl]-3-(3-methylbutoxy)aniline

C19H32N2O — CID 54806873

IUPACN-[2-(azepan-1-yl)ethyl]-3-(3-methylbutoxy)aniline
SMILESCC(C)CCOc1cccc(NCCN2CCCCCC2)c1
InChIInChI=1S/C19H32N2O/c1-17(2)10-15-22-19-9-7-8-18(16-19)20-11-14-21-12-5-3-4-6-13-21/h7-9,16-17,20H,3-6,10-15H2,1-2H3
InChIKeyWCHQMZDWMIRHRU-UHFFFAOYSA-N
MW304.48 g/mol
LogP4.40
Rot. Bonds8

About N-[2-(azepan-1-yl)ethyl]-3-(3-methylbutoxy)aniline

N-[2-(azepan-1-yl)ethyl]-3-(3-methylbutoxy)aniline (PubChem CID 54806873) has the molecular formula C19H32N2O and a molecular weight of 304.48 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-3-(3-methylbutoxy)aniline.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-3-(3-methylbutoxy)aniline
PubChem CID54806873
Molecular FormulaC19H32N2O
Molecular Weight304.48 g/mol
Exact Mass304.25
IUPAC NameN-[2-(azepan-1-yl)ethyl]-3-(3-methylbutoxy)aniline
SMILESCC(C)CCOc1cccc(NCCN2CCCCCC2)c1
InChIInChI=1S/C19H32N2O/c1-17(2)10-15-22-19-9-7-8-18(16-19)20-11-14-21-12-5-3-4-6-13-21/h7-9,16-17,20H,3-6,10-15H2,1-2H3
InChIKeyWCHQMZDWMIRHRU-UHFFFAOYSA-N
XLogP4.40
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-4-(3-methylbutoxy)aniline
CID 54807391
4-(3-methylbutoxy)-N-(2-piperidin-1-ylethyl)aniline
CID 54807041
3-ethoxy-N-(2-piperidin-1-ylethyl)aniline
CID 54807153
N-[2-(azepan-1-yl)ethyl]-3-methoxyaniline
CID 54807048
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
N-hexyl-3-(3-methylbutoxy)aniline
CID 54800922
3-(3-methylbutoxy)-N-(2-phenylethyl)aniline
CID 54800482
3-(3-methylbutoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54800519
N'-(2-chlorophenyl)-N-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54806534
N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline
CID 54800545
3-hexoxy-N-(2-morpholin-4-ylethyl)aniline
CID 54806895

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-(3-methylbutoxy)aniline?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-(3-methylbutoxy)aniline (CID 54806873) is N-[2-(azepan-1-yl)ethyl]-3-(3-methylbutoxy)aniline.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-3-(3-methylbutoxy)aniline?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-3-(3-methylbutoxy)aniline is CC(C)CCOc1cccc(NCCN2CCCCCC2)c1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-3-(3-methylbutoxy)aniline?
The InChIKey is WCHQMZDWMIRHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O/c1-17(2)10-15-22-19-9-7-8-18(16-19)20-11-14-21-12-5-3-4-6-13-21/h7-9,16-17,20H,3-6,10-15H2,1-2H3.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-3-(3-methylbutoxy)aniline?
N-[2-(azepan-1-yl)ethyl]-3-(3-methylbutoxy)aniline has a molecular weight of 304.48 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-3-(3-methylbutoxy)aniline is sourced from PubChem (CID 54806873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).