N-benzyl-2-chloro-N-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine

C21H26ClNO2 — CID 89385547

IUPACN-benzyl-2-chloro-N-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine
SMILESCC1(C)O[C@@H](CN(CCCl)Cc2ccccc2)[C@@H](c2ccccc2)O1
InChIInChI=1S/C21H26ClNO2/c1-21(2)24-19(20(25-21)18-11-7-4-8-12-18)16-23(14-13-22)15-17-9-5-3-6-10-17/h3-12,19-20H,13-16H2,1-2H3/t19-,20+/m0/s1
InChIKeyBDFSYAKOUNLGSR-VQTJNVASSA-N
MW359.90 g/mol
LogP4.62
Rot. Bonds7

About N-benzyl-2-chloro-N-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine

N-benzyl-2-chloro-N-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine (PubChem CID 89385547) has the molecular formula C21H26ClNO2 and a molecular weight of 359.90 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine
PubChem CID89385547
Molecular FormulaC21H26ClNO2
Molecular Weight359.90 g/mol
Exact Mass359.17
IUPAC NameN-benzyl-2-chloro-N-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine
SMILESCC1(C)O[C@@H](CN(CCCl)Cc2ccccc2)[C@@H](c2ccccc2)O1
InChIInChI=1S/C21H26ClNO2/c1-21(2)24-19(20(25-21)18-11-7-4-8-12-18)16-23(14-13-22)15-17-9-5-3-6-10-17/h3-12,19-20H,13-16H2,1-2H3/t19-,20+/m0/s1
InChIKeyBDFSYAKOUNLGSR-VQTJNVASSA-N
XLogP4.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine?
The IUPAC name of N-benzyl-2-chloro-N-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine (CID 89385547) is N-benzyl-2-chloro-N-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine.
What is the SMILES notation for N-benzyl-2-chloro-N-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine?
The canonical SMILES for N-benzyl-2-chloro-N-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine is CC1(C)O[C@@H](CN(CCCl)Cc2ccccc2)[C@@H](c2ccccc2)O1.
What is the InChIKey of N-benzyl-2-chloro-N-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine?
The InChIKey is BDFSYAKOUNLGSR-VQTJNVASSA-N. The full InChI is InChI=1S/C21H26ClNO2/c1-21(2)24-19(20(25-21)18-11-7-4-8-12-18)16-23(14-13-22)15-17-9-5-3-6-10-17/h3-12,19-20H,13-16H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of N-benzyl-2-chloro-N-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine?
N-benzyl-2-chloro-N-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine has a molecular weight of 359.90 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine is sourced from PubChem (CID 89385547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).