N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine

C12H15Cl2NO2 — CID 54893724

IUPACN-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
SMILESClc1ccc(CNCC2COCCO2)cc1Cl
InChIInChI=1S/C12H15Cl2NO2/c13-11-2-1-9(5-12(11)14)6-15-7-10-8-16-3-4-17-10/h1-2,5,10,15H,3-4,6-8H2
InChIKeyIQVIKYNLQAPBEM-UHFFFAOYSA-N
MW276.16 g/mol
LogP2.50
Rot. Bonds4

About N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine

N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine (PubChem CID 54893724) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
PubChem CID54893724
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
SMILESClc1ccc(CNCC2COCCO2)cc1Cl
InChIInChI=1S/C12H15Cl2NO2/c13-11-2-1-9(5-12(11)14)6-15-7-10-8-16-3-4-17-10/h1-2,5,10,15H,3-4,6-8H2
InChIKeyIQVIKYNLQAPBEM-UHFFFAOYSA-N
XLogP2.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 60961630
N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7324570
1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine
CID 65477569
2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol
CID 60962286
4-[(1,4-dioxan-2-ylmethylamino)methyl]-N,N-dimethylaniline
CID 54893581
N-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine
CID 54906440
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 115761843
3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile
CID 54893348
1-(1,4-dioxan-2-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine
CID 66408972
N-[(5-bromo-3-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 104796776
1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907448
4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile
CID 106787175

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine (CID 54893724) is N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine is Clc1ccc(CNCC2COCCO2)cc1Cl.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
The InChIKey is IQVIKYNLQAPBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c13-11-2-1-9(5-12(11)14)6-15-7-10-8-16-3-4-17-10/h1-2,5,10,15H,3-4,6-8H2.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine has a molecular weight of 276.16 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine is sourced from PubChem (CID 54893724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).