3-[3-chloro-2-(methylaminomethyl)phenoxy]butan-2-ol

C12H18ClNO2 — CID 114318725

IUPAC3-[3-chloro-2-(methylaminomethyl)phenoxy]butan-2-ol
SMILESCNCc1c(Cl)cccc1OC(C)C(C)O
InChIInChI=1S/C12H18ClNO2/c1-8(15)9(2)16-12-6-4-5-11(13)10(12)7-14-3/h4-6,8-9,14-15H,7H2,1-3H3
InChIKeyRALKMXJPTLNIJW-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.21
Rot. Bonds5

About 3-[3-chloro-2-(methylaminomethyl)phenoxy]butan-2-ol

3-[3-chloro-2-(methylaminomethyl)phenoxy]butan-2-ol (PubChem CID 114318725) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 3-[3-chloro-2-(methylaminomethyl)phenoxy]butan-2-ol.

Molecular Properties

Compound Name3-[3-chloro-2-(methylaminomethyl)phenoxy]butan-2-ol
PubChem CID114318725
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name3-[3-chloro-2-(methylaminomethyl)phenoxy]butan-2-ol
SMILESCNCc1c(Cl)cccc1OC(C)C(C)O
InChIInChI=1S/C12H18ClNO2/c1-8(15)9(2)16-12-6-4-5-11(13)10(12)7-14-3/h4-6,8-9,14-15H,7H2,1-3H3
InChIKeyRALKMXJPTLNIJW-UHFFFAOYSA-N
XLogP2.21
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-chloro-6-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 78957726
2-[3-chloro-2-(methylaminomethyl)phenoxy]-N-propan-2-ylpropanamide
CID 114318673
ethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate
CID 83037956
1-(2,6-dichlorophenyl)-N-methylmethanamine;ethane
CID 142839804
1-[3-chloro-2-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988840
2-[3-chloro-2-(methylaminomethyl)phenoxy]benzamide
CID 43282446
1-(2-chloro-6-prop-2-ynoxyphenyl)-N-methylmethanamine
CID 114318854
1-[2-chloro-6-(2-iodophenoxy)phenyl]-N-methylmethanamine
CID 43479857
2-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-N-methylpropanamide
CID 114319962
methyl 4-[3-chloro-2-(methylaminomethyl)phenoxy]butanoate
CID 114318736
1-[2-chloro-6-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine
CID 63552208
2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 114319661

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(methylaminomethyl)phenoxy]butan-2-ol?
The IUPAC name of 3-[3-chloro-2-(methylaminomethyl)phenoxy]butan-2-ol (CID 114318725) is 3-[3-chloro-2-(methylaminomethyl)phenoxy]butan-2-ol.
What is the SMILES notation for 3-[3-chloro-2-(methylaminomethyl)phenoxy]butan-2-ol?
The canonical SMILES for 3-[3-chloro-2-(methylaminomethyl)phenoxy]butan-2-ol is CNCc1c(Cl)cccc1OC(C)C(C)O.
What is the InChIKey of 3-[3-chloro-2-(methylaminomethyl)phenoxy]butan-2-ol?
The InChIKey is RALKMXJPTLNIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-8(15)9(2)16-12-6-4-5-11(13)10(12)7-14-3/h4-6,8-9,14-15H,7H2,1-3H3.
What are the key properties of 3-[3-chloro-2-(methylaminomethyl)phenoxy]butan-2-ol?
3-[3-chloro-2-(methylaminomethyl)phenoxy]butan-2-ol has a molecular weight of 243.73 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(methylaminomethyl)phenoxy]butan-2-ol is sourced from PubChem (CID 114318725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).