3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol

C14H22ClNO2 — CID 63056516

IUPAC3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol
SMILESCC(C)CNCc1ccc(OCCCO)c(Cl)c1
InChIInChI=1S/C14H22ClNO2/c1-11(2)9-16-10-12-4-5-14(13(15)8-12)18-7-3-6-17/h4-5,8,11,16-17H,3,6-7,9-10H2,1-2H3
InChIKeyKNJKUDMZVUEULG-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.85
Rot. Bonds8

About 3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol

3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol (PubChem CID 63056516) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is 3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol
PubChem CID63056516
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC Name3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol
SMILESCC(C)CNCc1ccc(OCCCO)c(Cl)c1
InChIInChI=1S/C14H22ClNO2/c1-11(2)9-16-10-12-4-5-14(13(15)8-12)18-7-3-6-17/h4-5,8,11,16-17H,3,6-7,9-10H2,1-2H3
InChIKeyKNJKUDMZVUEULG-UHFFFAOYSA-N
XLogP2.85
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 132843627
6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702513
N-[[3-chloro-4-(ethoxymethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 65369848
N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 63486006
2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylpropanamide
CID 63058381
3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
CID 81143287
[3-chloro-4-(4-methylpentoxy)phenyl]methanol
CID 83159020
2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol
CID 81159397
N-[[3-fluoro-4-(2-fluoroethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107689008
2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid
CID 64667928
2-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]ethanol
CID 55219524
N-[[4-(2-bromophenoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 81145933

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol?
The IUPAC name of 3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol (CID 63056516) is 3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol.
What is the SMILES notation for 3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol?
The canonical SMILES for 3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol is CC(C)CNCc1ccc(OCCCO)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol?
The InChIKey is KNJKUDMZVUEULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2/c1-11(2)9-16-10-12-4-5-14(13(15)8-12)18-7-3-6-17/h4-5,8,11,16-17H,3,6-7,9-10H2,1-2H3.
What are the key properties of 3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol?
3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol has a molecular weight of 271.79 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol is sourced from PubChem (CID 63056516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).