2-benzhydryloxy-N-(2-chloroethyl)-N-methylethanamine;2-[2-benzhydryloxyethyl(methyl)amino]ethanol

C36H45ClN2O3 — CID 158709757

IUPAC2-benzhydryloxy-N-(2-chloroethyl)-N-methylethanamine;2-[2-benzhydryloxyethyl(methyl)amino]ethanol
SMILESCN(CCCl)CCOC(c1ccccc1)c1ccccc1.CN(CCO)CCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H22ClNO.C18H23NO2/c1-20(13-12-19)14-15-21-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-19(12-14-20)13-15-21-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3;2-11,18,20H,12-15H2,1H3
InChIKeyIIOMGCUAOIDYPS-UHFFFAOYSA-N
MW589.22 g/mol
LogP6.68
Rot. Bonds16

About 2-benzhydryloxy-N-(2-chloroethyl)-N-methylethanamine;2-[2-benzhydryloxyethyl(methyl)amino]ethanol

2-benzhydryloxy-N-(2-chloroethyl)-N-methylethanamine;2-[2-benzhydryloxyethyl(methyl)amino]ethanol (PubChem CID 158709757) has the molecular formula C36H45ClN2O3 and a molecular weight of 589.22 g/mol. Its IUPAC name is 2-benzhydryloxy-N-(2-chloroethyl)-N-methylethanamine;2-[2-benzhydryloxyethyl(methyl)amino]ethanol.

Molecular Properties

Compound Name2-benzhydryloxy-N-(2-chloroethyl)-N-methylethanamine;2-[2-benzhydryloxyethyl(methyl)amino]ethanol
PubChem CID158709757
Molecular FormulaC36H45ClN2O3
Molecular Weight589.22 g/mol
Exact Mass588.31
IUPAC Name2-benzhydryloxy-N-(2-chloroethyl)-N-methylethanamine;2-[2-benzhydryloxyethyl(methyl)amino]ethanol
SMILESCN(CCCl)CCOC(c1ccccc1)c1ccccc1.CN(CCO)CCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H22ClNO.C18H23NO2/c1-20(13-12-19)14-15-21-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-19(12-14-20)13-15-21-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3;2-11,18,20H,12-15H2,1H3
InChIKeyIIOMGCUAOIDYPS-UHFFFAOYSA-N
XLogP6.68
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.22
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzhydryloxy-N,N-dimethylethanamine;perchloric acid
CID 71349931
2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
CID 69039591
4-[(S)-2-(dimethylamino)ethoxy-phenylmethyl]phenol
CID 99923178
2-[(4-chlorophenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 29152
N-[2-[2-benzhydryloxyethyl(methyl)amino]ethyl]-N-methyl-3-phenylpropanamide
CID 10598749
N-(2-benzhydryloxyethyl)-2-methoxy-N-methylethanamine;2-benzhydryloxy-N-methylethanamine;2-bromoethanol;[2-bromoethoxy(phenyl)methyl]benzene;diphenylmethanol
CID 160991176
N'-[2-[(4-bromophenyl)-phenylmethoxy]ethyl]-N'-methylmethanediamine;dihydrochloride
CID 121230654
N-(2-benzhydryloxyethyl)-N-methylmethanesulfonamide
CID 75501883
2-[(4-fluorophenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 3028323
2-benzhydryloxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 60501602
N-(2-benzhydryloxyethyl)-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
CID 23563794
2-[(4-methoxyphenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 10669

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryloxy-N-(2-chloroethyl)-N-methylethanamine;2-[2-benzhydryloxyethyl(methyl)amino]ethanol?
The IUPAC name of 2-benzhydryloxy-N-(2-chloroethyl)-N-methylethanamine;2-[2-benzhydryloxyethyl(methyl)amino]ethanol (CID 158709757) is 2-benzhydryloxy-N-(2-chloroethyl)-N-methylethanamine;2-[2-benzhydryloxyethyl(methyl)amino]ethanol.
What is the SMILES notation for 2-benzhydryloxy-N-(2-chloroethyl)-N-methylethanamine;2-[2-benzhydryloxyethyl(methyl)amino]ethanol?
The canonical SMILES for 2-benzhydryloxy-N-(2-chloroethyl)-N-methylethanamine;2-[2-benzhydryloxyethyl(methyl)amino]ethanol is CN(CCCl)CCOC(c1ccccc1)c1ccccc1.CN(CCO)CCOC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryloxy-N-(2-chloroethyl)-N-methylethanamine;2-[2-benzhydryloxyethyl(methyl)amino]ethanol?
The InChIKey is IIOMGCUAOIDYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO.C18H23NO2/c1-20(13-12-19)14-15-21-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-19(12-14-20)13-15-21-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3;2-11,18,20H,12-15H2,1H3.
What are the key properties of 2-benzhydryloxy-N-(2-chloroethyl)-N-methylethanamine;2-[2-benzhydryloxyethyl(methyl)amino]ethanol?
2-benzhydryloxy-N-(2-chloroethyl)-N-methylethanamine;2-[2-benzhydryloxyethyl(methyl)amino]ethanol has a molecular weight of 589.22 g/mol, XLogP of 6.68, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryloxy-N-(2-chloroethyl)-N-methylethanamine;2-[2-benzhydryloxyethyl(methyl)amino]ethanol is sourced from PubChem (CID 158709757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).