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

Name: 3-[3-chloro-2-(methylaminomethyl)phenoxy]butan-2-ol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₁₈ClNO₂ — CID 114318725

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	3-[3-chloro-2-(methylaminomethyl)phenoxy]butan-2-ol
PubChem CID	114318725
Molecular Formula	C₁₂H₁₈ClNO₂
Molecular Weight	243.73 g/mol
Exact Mass	243.10
IUPAC Name	3-[3-chloro-2-(methylaminomethyl)phenoxy]butan-2-ol
SMILES	CNCc1c(Cl)cccc1OC(C)C(C)O
InChI	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
InChIKey	RALKMXJPTLNIJW-UHFFFAOYSA-N
XLogP	2.21
TPSA	41.49 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	16
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	243.73
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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).

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Sources

PubChem CID 114318725 — identifiers, structure, computed properties (public domain)

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