N-[(2-chlorophenyl)methyl]-3-(3-methylbutoxy)aniline

C18H22ClNO — CID 54800547

IUPACN-[(2-chlorophenyl)methyl]-3-(3-methylbutoxy)aniline
SMILESCC(C)CCOc1cccc(NCc2ccccc2Cl)c1
InChIInChI=1S/C18H22ClNO/c1-14(2)10-11-21-17-8-5-7-16(12-17)20-13-15-6-3-4-9-18(15)19/h3-9,12,14,20H,10-11,13H2,1-2H3
InChIKeyJVUQCIRPICIOTG-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.38
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-3-(3-methylbutoxy)aniline

N-[(2-chlorophenyl)methyl]-3-(3-methylbutoxy)aniline (PubChem CID 54800547) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-(3-methylbutoxy)aniline.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-(3-methylbutoxy)aniline
PubChem CID54800547
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-[(2-chlorophenyl)methyl]-3-(3-methylbutoxy)aniline
SMILESCC(C)CCOc1cccc(NCc2ccccc2Cl)c1
InChIInChI=1S/C18H22ClNO/c1-14(2)10-11-21-17-8-5-7-16(12-17)20-13-15-6-3-4-9-18(15)19/h3-9,12,14,20H,10-11,13H2,1-2H3
InChIKeyJVUQCIRPICIOTG-UHFFFAOYSA-N
XLogP5.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800929
N-[(2-chlorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]aniline
CID 43720825
4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile
CID 60943994
N'-(2-chlorophenyl)-N-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54806534
3-(2-ethoxyethoxy)-N-[[2-(3-methylbutoxy)phenyl]methyl]aniline
CID 54802121
N-[(2-chlorophenyl)methyl]-3-methoxyaniline
CID 23795463
N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline
CID 54800545
N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54805537
N-(2-chlorophenyl)-2-[3-(3-methylbutoxy)anilino]acetamide
CID 54825073
3-(3-methylbutoxy)-N-(2-phenylethyl)aniline
CID 54800482
2-(2-chloroanilino)-N-[3-(3-methylbutoxy)phenyl]acetamide
CID 54810371
N-hexyl-3-(3-methylbutoxy)aniline
CID 54800922

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-(3-methylbutoxy)aniline?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-(3-methylbutoxy)aniline (CID 54800547) is N-[(2-chlorophenyl)methyl]-3-(3-methylbutoxy)aniline.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-(3-methylbutoxy)aniline?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-(3-methylbutoxy)aniline is CC(C)CCOc1cccc(NCc2ccccc2Cl)c1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-(3-methylbutoxy)aniline?
The InChIKey is JVUQCIRPICIOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-14(2)10-11-21-17-8-5-7-16(12-17)20-13-15-6-3-4-9-18(15)19/h3-9,12,14,20H,10-11,13H2,1-2H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-3-(3-methylbutoxy)aniline?
N-[(2-chlorophenyl)methyl]-3-(3-methylbutoxy)aniline has a molecular weight of 303.83 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-(3-methylbutoxy)aniline is sourced from PubChem (CID 54800547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).