N-[(2,5-dichlorophenyl)methyl]-1-[(3S)-oxolan-3-yl]methanamine

C12H15Cl2NO — CID 96982783

IUPACN-[(2,5-dichlorophenyl)methyl]-1-[(3S)-oxolan-3-yl]methanamine
SMILESClc1ccc(Cl)c(CNC[C@@H]2CCOC2)c1
InChIInChI=1S/C12H15Cl2NO/c13-11-1-2-12(14)10(5-11)7-15-6-9-3-4-16-8-9/h1-2,5,9,15H,3-4,6-8H2/t9-/m0/s1
InChIKeyNUIAZFTYFHCKHY-VIFPVBQESA-N
MW260.16 g/mol
LogP3.12
Rot. Bonds4

About N-[(2,5-dichlorophenyl)methyl]-1-[(3S)-oxolan-3-yl]methanamine

N-[(2,5-dichlorophenyl)methyl]-1-[(3S)-oxolan-3-yl]methanamine (PubChem CID 96982783) has the molecular formula C12H15Cl2NO and a molecular weight of 260.16 g/mol. Its IUPAC name is N-[(2,5-dichlorophenyl)methyl]-1-[(3S)-oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[(2,5-dichlorophenyl)methyl]-1-[(3S)-oxolan-3-yl]methanamine
PubChem CID96982783
Molecular FormulaC12H15Cl2NO
Molecular Weight260.16 g/mol
Exact Mass259.05
IUPAC NameN-[(2,5-dichlorophenyl)methyl]-1-[(3S)-oxolan-3-yl]methanamine
SMILESClc1ccc(Cl)c(CNC[C@@H]2CCOC2)c1
InChIInChI=1S/C12H15Cl2NO/c13-11-1-2-12(14)10(5-11)7-15-6-9-3-4-16-8-9/h1-2,5,9,15H,3-4,6-8H2/t9-/m0/s1
InChIKeyNUIAZFTYFHCKHY-VIFPVBQESA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-dichlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43193588
N-[(2-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 61040054
N-[(2,3-dichlorophenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 60920110
2,5-dichloro-N-(oxolan-3-ylmethyl)aniline
CID 43191026
2-chloro-6-[(oxolan-3-ylmethylamino)methyl]phenol
CID 112554095
N-[(2,4-difluorophenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 60920891
2-fluoro-6-[(oxolan-3-ylmethylamino)methyl]phenol
CID 112606580
3-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline
CID 107796628
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)methanamine
CID 62349799
N-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine
CID 54906440
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 111197454
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 115761843

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dichlorophenyl)methyl]-1-[(3S)-oxolan-3-yl]methanamine?
The IUPAC name of N-[(2,5-dichlorophenyl)methyl]-1-[(3S)-oxolan-3-yl]methanamine (CID 96982783) is N-[(2,5-dichlorophenyl)methyl]-1-[(3S)-oxolan-3-yl]methanamine.
What is the SMILES notation for N-[(2,5-dichlorophenyl)methyl]-1-[(3S)-oxolan-3-yl]methanamine?
The canonical SMILES for N-[(2,5-dichlorophenyl)methyl]-1-[(3S)-oxolan-3-yl]methanamine is Clc1ccc(Cl)c(CNC[C@@H]2CCOC2)c1.
What is the InChIKey of N-[(2,5-dichlorophenyl)methyl]-1-[(3S)-oxolan-3-yl]methanamine?
The InChIKey is NUIAZFTYFHCKHY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15Cl2NO/c13-11-1-2-12(14)10(5-11)7-15-6-9-3-4-16-8-9/h1-2,5,9,15H,3-4,6-8H2/t9-/m0/s1.
What are the key properties of N-[(2,5-dichlorophenyl)methyl]-1-[(3S)-oxolan-3-yl]methanamine?
N-[(2,5-dichlorophenyl)methyl]-1-[(3S)-oxolan-3-yl]methanamine has a molecular weight of 260.16 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dichlorophenyl)methyl]-1-[(3S)-oxolan-3-yl]methanamine is sourced from PubChem (CID 96982783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).