1-[3-chloro-2-(3-methylbutoxy)phenyl]-N-methylmethanamine

C13H20ClNO — CID 112608537

IUPAC1-[3-chloro-2-(3-methylbutoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cccc(Cl)c1OCCC(C)C
InChIInChI=1S/C13H20ClNO/c1-10(2)7-8-16-13-11(9-15-3)5-4-6-12(13)14/h4-6,10,15H,7-9H2,1-3H3
InChIKeyJPSRCOFWTCMGBY-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.48
Rot. Bonds6

About 1-[3-chloro-2-(3-methylbutoxy)phenyl]-N-methylmethanamine

1-[3-chloro-2-(3-methylbutoxy)phenyl]-N-methylmethanamine (PubChem CID 112608537) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 1-[3-chloro-2-(3-methylbutoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-chloro-2-(3-methylbutoxy)phenyl]-N-methylmethanamine
PubChem CID112608537
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name1-[3-chloro-2-(3-methylbutoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cccc(Cl)c1OCCC(C)C
InChIInChI=1S/C13H20ClNO/c1-10(2)7-8-16-13-11(9-15-3)5-4-6-12(13)14/h4-6,10,15H,7-9H2,1-3H3
InChIKeyJPSRCOFWTCMGBY-UHFFFAOYSA-N
XLogP3.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-chloro-2-(2-fluoroethoxy)phenyl]-N-methylmethanamine
CID 112608474
N-[[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 115954574
1-(3-chloro-2-ethoxyphenyl)-N-methylmethanamine
CID 58664109
1-[3-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine
CID 112608503
2-[3-chloro-2-(4-methylpentoxy)phenyl]ethanamine
CID 112615068
[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methanol
CID 112612739
2-[2-chloro-6-(methylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 112608605
1-[3-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 112608649
1-[3-chloro-2-(thiophen-3-ylmethoxy)phenyl]-N-methylmethanamine
CID 112608676
1-[2-chloro-6-(methylaminomethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106988869
1-[2-(2-bromoprop-2-enoxy)-3-chlorophenyl]-N-methylmethanamine
CID 112608720
5-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115954801

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(3-methylbutoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-chloro-2-(3-methylbutoxy)phenyl]-N-methylmethanamine (CID 112608537) is 1-[3-chloro-2-(3-methylbutoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-chloro-2-(3-methylbutoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-chloro-2-(3-methylbutoxy)phenyl]-N-methylmethanamine is CNCc1cccc(Cl)c1OCCC(C)C.
What is the InChIKey of 1-[3-chloro-2-(3-methylbutoxy)phenyl]-N-methylmethanamine?
The InChIKey is JPSRCOFWTCMGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-10(2)7-8-16-13-11(9-15-3)5-4-6-12(13)14/h4-6,10,15H,7-9H2,1-3H3.
What are the key properties of 1-[3-chloro-2-(3-methylbutoxy)phenyl]-N-methylmethanamine?
1-[3-chloro-2-(3-methylbutoxy)phenyl]-N-methylmethanamine has a molecular weight of 241.76 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(3-methylbutoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 112608537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).