2-[[benzyl(oxiran-2-ylmethyl)amino]methyl]-4-chlorophenol

C17H18ClNO2 — CID 102344635

IUPAC2-[[benzyl(oxiran-2-ylmethyl)amino]methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1CN(Cc1ccccc1)CC1CO1
InChIInChI=1S/C17H18ClNO2/c18-15-6-7-17(20)14(8-15)10-19(11-16-12-21-16)9-13-4-2-1-3-5-13/h1-8,16,20H,9-12H2
InChIKeyBOGSLQJTAUWEQT-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.45
Rot. Bonds6

About 2-[[benzyl(oxiran-2-ylmethyl)amino]methyl]-4-chlorophenol

2-[[benzyl(oxiran-2-ylmethyl)amino]methyl]-4-chlorophenol (PubChem CID 102344635) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-[[benzyl(oxiran-2-ylmethyl)amino]methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[[benzyl(oxiran-2-ylmethyl)amino]methyl]-4-chlorophenol
PubChem CID102344635
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name2-[[benzyl(oxiran-2-ylmethyl)amino]methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1CN(Cc1ccccc1)CC1CO1
InChIInChI=1S/C17H18ClNO2/c18-15-6-7-17(20)14(8-15)10-19(11-16-12-21-16)9-13-4-2-1-3-5-13/h1-8,16,20H,9-12H2
InChIKeyBOGSLQJTAUWEQT-UHFFFAOYSA-N
XLogP3.45
TPSA36.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[[bis(oxiran-2-ylmethyl)amino]methyl]phenyl]methyl]-1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine
CID 18620359
2-[(dibenzylamino)methyl]-4,5-dimethylphenol
CID 71582739
4-chloro-2-[(dipropylamino)methyl]phenol
CID 82977690
N-benzyl-N-[(2,4-dichlorophenyl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine
CID 11674680
4-chloro-2-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]phenol
CID 63378435
N-[(4-methylphenyl)methyl]-1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine
CID 141216589
2-(bromomethyl)-4-chlorophenol
CID 67740326
N,N-bis(oxiran-2-ylmethyl)-2-phenylacetamide
CID 88735024
3-[[(4-chlorophenyl)methyl-(naphthalen-1-ylmethyl)amino]methyl]oxolan-2-ol
CID 132505181
cis-(1R,2S)-2-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]cyclopropane-1-carbonitrile
CID 23584113
N-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 63389500
4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenol
CID 82980475

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(oxiran-2-ylmethyl)amino]methyl]-4-chlorophenol?
The IUPAC name of 2-[[benzyl(oxiran-2-ylmethyl)amino]methyl]-4-chlorophenol (CID 102344635) is 2-[[benzyl(oxiran-2-ylmethyl)amino]methyl]-4-chlorophenol.
What is the SMILES notation for 2-[[benzyl(oxiran-2-ylmethyl)amino]methyl]-4-chlorophenol?
The canonical SMILES for 2-[[benzyl(oxiran-2-ylmethyl)amino]methyl]-4-chlorophenol is Oc1ccc(Cl)cc1CN(Cc1ccccc1)CC1CO1.
What is the InChIKey of 2-[[benzyl(oxiran-2-ylmethyl)amino]methyl]-4-chlorophenol?
The InChIKey is BOGSLQJTAUWEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c18-15-6-7-17(20)14(8-15)10-19(11-16-12-21-16)9-13-4-2-1-3-5-13/h1-8,16,20H,9-12H2.
What are the key properties of 2-[[benzyl(oxiran-2-ylmethyl)amino]methyl]-4-chlorophenol?
2-[[benzyl(oxiran-2-ylmethyl)amino]methyl]-4-chlorophenol has a molecular weight of 303.79 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(oxiran-2-ylmethyl)amino]methyl]-4-chlorophenol is sourced from PubChem (CID 102344635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).