(2R)-1-[4-(2-benzyl-4-chlorophenoxy)butylamino]propan-2-ol

C20H26ClNO2 — CID 2231726

IUPAC(2R)-1-[4-(2-benzyl-4-chlorophenoxy)butylamino]propan-2-ol
SMILESC[C@@H](O)CNCCCCOc1ccc(Cl)cc1Cc1ccccc1
InChIInChI=1S/C20H26ClNO2/c1-16(23)15-22-11-5-6-12-24-20-10-9-19(21)14-18(20)13-17-7-3-2-4-8-17/h2-4,7-10,14,16,22-23H,5-6,11-13,15H2,1H3/t16-/m1/s1
InChIKeyLWGFPBKYUKMXBW-MRXNPFEDSA-N
MW347.89 g/mol
LogP4.06
Rot. Bonds10

About (2R)-1-[4-(2-benzyl-4-chlorophenoxy)butylamino]propan-2-ol

(2R)-1-[4-(2-benzyl-4-chlorophenoxy)butylamino]propan-2-ol (PubChem CID 2231726) has the molecular formula C20H26ClNO2 and a molecular weight of 347.89 g/mol. Its IUPAC name is (2R)-1-[4-(2-benzyl-4-chlorophenoxy)butylamino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(2-benzyl-4-chlorophenoxy)butylamino]propan-2-ol
PubChem CID2231726
Molecular FormulaC20H26ClNO2
Molecular Weight347.89 g/mol
Exact Mass347.17
IUPAC Name(2R)-1-[4-(2-benzyl-4-chlorophenoxy)butylamino]propan-2-ol
SMILESC[C@@H](O)CNCCCCOc1ccc(Cl)cc1Cc1ccccc1
InChIInChI=1S/C20H26ClNO2/c1-16(23)15-22-11-5-6-12-24-20-10-9-19(21)14-18(20)13-17-7-3-2-4-8-17/h2-4,7-10,14,16,22-23H,5-6,11-13,15H2,1H3/t16-/m1/s1
InChIKeyLWGFPBKYUKMXBW-MRXNPFEDSA-N
XLogP4.06
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 54.06
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

(2R)-1-[2-[2-(2-benzyl-4-chlorophenoxy)ethoxy]ethylamino]propan-2-ol
CID 2231761
(2R)-1-[2-(2-benzyl-4-methylphenoxy)ethylamino]propan-2-ol
CID 7374885
N-[2-(2-benzyl-4-chlorophenoxy)ethyl]propan-1-amine
CID 63516060
1-[2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17295476
N'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 4720934
1-(2-benzyl-4-chlorophenoxy)propan-2-one
CID 60626538
4-(2,5-dichlorophenoxy)-N-(2-methylpropyl)butan-1-amine
CID 55077833
2-(2-benzyl-4-chlorophenoxy)-N-ethylacetamide
CID 9292846
1-[2-[(3-chlorophenyl)methylamino]ethylamino]propan-2-ol
CID 4719833
N-[(5-chloro-2-propoxyphenyl)methyl]pentan-1-amine
CID 29224434
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]ethanamine
CID 4716552
N-[(5-chloro-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63486010

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2-benzyl-4-chlorophenoxy)butylamino]propan-2-ol?
The IUPAC name of (2R)-1-[4-(2-benzyl-4-chlorophenoxy)butylamino]propan-2-ol (CID 2231726) is (2R)-1-[4-(2-benzyl-4-chlorophenoxy)butylamino]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(2-benzyl-4-chlorophenoxy)butylamino]propan-2-ol?
The canonical SMILES for (2R)-1-[4-(2-benzyl-4-chlorophenoxy)butylamino]propan-2-ol is C[C@@H](O)CNCCCCOc1ccc(Cl)cc1Cc1ccccc1.
What is the InChIKey of (2R)-1-[4-(2-benzyl-4-chlorophenoxy)butylamino]propan-2-ol?
The InChIKey is LWGFPBKYUKMXBW-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26ClNO2/c1-16(23)15-22-11-5-6-12-24-20-10-9-19(21)14-18(20)13-17-7-3-2-4-8-17/h2-4,7-10,14,16,22-23H,5-6,11-13,15H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-1-[4-(2-benzyl-4-chlorophenoxy)butylamino]propan-2-ol?
(2R)-1-[4-(2-benzyl-4-chlorophenoxy)butylamino]propan-2-ol has a molecular weight of 347.89 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2-benzyl-4-chlorophenoxy)butylamino]propan-2-ol is sourced from PubChem (CID 2231726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).