N-[(3,5-dichloro-4-pyridinyl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine

C12H16Cl2N2O2 — CID 99937818

IUPACN-[(3,5-dichloro-4-pyridinyl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine
SMILESCN(Cc1c(Cl)cncc1Cl)C[C@H]1COCCO1
InChIInChI=1S/C12H16Cl2N2O2/c1-16(6-9-8-17-2-3-18-9)7-10-11(13)4-15-5-12(10)14/h4-5,9H,2-3,6-8H2,1H3/t9-/m0/s1
InChIKeyTYCRGGKVDROUAK-VIFPVBQESA-N
MW291.18 g/mol
LogP2.24
Rot. Bonds4

About N-[(3,5-dichloro-4-pyridinyl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine

N-[(3,5-dichloro-4-pyridinyl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine (PubChem CID 99937818) has the molecular formula C12H16Cl2N2O2 and a molecular weight of 291.18 g/mol. Its IUPAC name is N-[(3,5-dichloro-4-pyridinyl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(3,5-dichloro-4-pyridinyl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine
PubChem CID99937818
Molecular FormulaC12H16Cl2N2O2
Molecular Weight291.18 g/mol
Exact Mass290.06
IUPAC NameN-[(3,5-dichloro-4-pyridinyl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine
SMILESCN(Cc1c(Cl)cncc1Cl)C[C@H]1COCCO1
InChIInChI=1S/C12H16Cl2N2O2/c1-16(6-9-8-17-2-3-18-9)7-10-11(13)4-15-5-12(10)14/h4-5,9H,2-3,6-8H2,1H3/t9-/m0/s1
InChIKeyTYCRGGKVDROUAK-VIFPVBQESA-N
XLogP2.24
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-4-pyridinyl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine?
The IUPAC name of N-[(3,5-dichloro-4-pyridinyl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine (CID 99937818) is N-[(3,5-dichloro-4-pyridinyl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine.
What is the SMILES notation for N-[(3,5-dichloro-4-pyridinyl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine?
The canonical SMILES for N-[(3,5-dichloro-4-pyridinyl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine is CN(Cc1c(Cl)cncc1Cl)C[C@H]1COCCO1.
What is the InChIKey of N-[(3,5-dichloro-4-pyridinyl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine?
The InChIKey is TYCRGGKVDROUAK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16Cl2N2O2/c1-16(6-9-8-17-2-3-18-9)7-10-11(13)4-15-5-12(10)14/h4-5,9H,2-3,6-8H2,1H3/t9-/m0/s1.
What are the key properties of N-[(3,5-dichloro-4-pyridinyl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine?
N-[(3,5-dichloro-4-pyridinyl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine has a molecular weight of 291.18 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-4-pyridinyl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine is sourced from PubChem (CID 99937818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).