4-[[2-(2-aminobutyl)-6-chlorophenoxy]methyl]phenol

C17H20ClNO2 — CID 115958442

IUPAC4-[[2-(2-aminobutyl)-6-chlorophenoxy]methyl]phenol
SMILESCCC(N)Cc1cccc(Cl)c1OCc1ccc(O)cc1
InChIInChI=1S/C17H20ClNO2/c1-2-14(19)10-13-4-3-5-16(18)17(13)21-11-12-6-8-15(20)9-7-12/h3-9,14,20H,2,10-11,19H2,1H3
InChIKeyDMJMDJMPJFABKJ-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.90
Rot. Bonds6

About 4-[[2-(2-aminobutyl)-6-chlorophenoxy]methyl]phenol

4-[[2-(2-aminobutyl)-6-chlorophenoxy]methyl]phenol (PubChem CID 115958442) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 4-[[2-(2-aminobutyl)-6-chlorophenoxy]methyl]phenol.

Molecular Properties

Compound Name4-[[2-(2-aminobutyl)-6-chlorophenoxy]methyl]phenol
PubChem CID115958442
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name4-[[2-(2-aminobutyl)-6-chlorophenoxy]methyl]phenol
SMILESCCC(N)Cc1cccc(Cl)c1OCc1ccc(O)cc1
InChIInChI=1S/C17H20ClNO2/c1-2-14(19)10-13-4-3-5-16(18)17(13)21-11-12-6-8-15(20)9-7-12/h3-9,14,20H,2,10-11,19H2,1H3
InChIKeyDMJMDJMPJFABKJ-UHFFFAOYSA-N
XLogP3.90
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-chloro-2-[(4-iodophenyl)methoxy]phenyl]butan-2-amine
CID 115958466
1-[3-chloro-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]butan-2-amine
CID 102878225
1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-2-amine
CID 112615794
1-[3-chloro-2-(2-methylidenebutoxy)phenyl]butan-2-amine
CID 112615747
2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile
CID 112615753
1-[3-chloro-2-[(3-methyl-2-pyridinyl)methoxy]phenyl]butan-2-amine
CID 115982371
5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile
CID 112615742
1-[3-chloro-2-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]butan-2-amine
CID 115958488
4-[[2-(2-aminopropyl)-6-chlorophenoxy]methyl]benzonitrile
CID 115958311
1-[3-chloro-2-(3-methoxy-3-methylbutoxy)phenyl]butan-2-amine
CID 103036299
2-[2-(2-aminobutyl)-6-chlorophenoxy]propanamide
CID 112615776
2-[2-(2-aminobutyl)-6-chlorophenoxy]-N-methylpropanamide
CID 112615730

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-aminobutyl)-6-chlorophenoxy]methyl]phenol?
The IUPAC name of 4-[[2-(2-aminobutyl)-6-chlorophenoxy]methyl]phenol (CID 115958442) is 4-[[2-(2-aminobutyl)-6-chlorophenoxy]methyl]phenol.
What is the SMILES notation for 4-[[2-(2-aminobutyl)-6-chlorophenoxy]methyl]phenol?
The canonical SMILES for 4-[[2-(2-aminobutyl)-6-chlorophenoxy]methyl]phenol is CCC(N)Cc1cccc(Cl)c1OCc1ccc(O)cc1.
What is the InChIKey of 4-[[2-(2-aminobutyl)-6-chlorophenoxy]methyl]phenol?
The InChIKey is DMJMDJMPJFABKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-2-14(19)10-13-4-3-5-16(18)17(13)21-11-12-6-8-15(20)9-7-12/h3-9,14,20H,2,10-11,19H2,1H3.
What are the key properties of 4-[[2-(2-aminobutyl)-6-chlorophenoxy]methyl]phenol?
4-[[2-(2-aminobutyl)-6-chlorophenoxy]methyl]phenol has a molecular weight of 305.81 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-aminobutyl)-6-chlorophenoxy]methyl]phenol is sourced from PubChem (CID 115958442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).