N-[(3,5-dichloro-4-pyridinyl)methyl]-N-methoxy-1-(oxan-4-yl)methanamine

C13H18Cl2N2O2 — CID 136559144

IUPACN-[(3,5-dichloro-4-pyridinyl)methyl]-N-methoxy-1-(oxan-4-yl)methanamine
SMILESCON(Cc1c(Cl)cncc1Cl)CC1CCOCC1
InChIInChI=1S/C13H18Cl2N2O2/c1-18-17(8-10-2-4-19-5-3-10)9-11-12(14)6-16-7-13(11)15/h6-7,10H,2-5,8-9H2,1H3
InChIKeyHSLKPEJKUYPKES-UHFFFAOYSA-N
MW305.20 g/mol
LogP3.18
Rot. Bonds5

About N-[(3,5-dichloro-4-pyridinyl)methyl]-N-methoxy-1-(oxan-4-yl)methanamine

N-[(3,5-dichloro-4-pyridinyl)methyl]-N-methoxy-1-(oxan-4-yl)methanamine (PubChem CID 136559144) has the molecular formula C13H18Cl2N2O2 and a molecular weight of 305.20 g/mol. Its IUPAC name is N-[(3,5-dichloro-4-pyridinyl)methyl]-N-methoxy-1-(oxan-4-yl)methanamine.

Molecular Properties

Compound NameN-[(3,5-dichloro-4-pyridinyl)methyl]-N-methoxy-1-(oxan-4-yl)methanamine
PubChem CID136559144
Molecular FormulaC13H18Cl2N2O2
Molecular Weight305.20 g/mol
Exact Mass304.07
IUPAC NameN-[(3,5-dichloro-4-pyridinyl)methyl]-N-methoxy-1-(oxan-4-yl)methanamine
SMILESCON(Cc1c(Cl)cncc1Cl)CC1CCOCC1
InChIInChI=1S/C13H18Cl2N2O2/c1-18-17(8-10-2-4-19-5-3-10)9-11-12(14)6-16-7-13(11)15/h6-7,10H,2-5,8-9H2,1H3
InChIKeyHSLKPEJKUYPKES-UHFFFAOYSA-N
XLogP3.18
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R*,4S*)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70731715
4-(1-{1-[(3,5-Dichloro-4-pyridinyl)methyl]-4-piperidinyl}ethyl)morpholine
CID 70766602
N-[(3,5-dichloro-4-pyridinyl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine
CID 99937818
5-chloro-4-[5-chloro-3-fluoro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine
CID 141285745
5-chloro-4-[5-chloro-1-[(1S)-1-(oxan-4-yl)ethyl]-2H-pyridin-6-yl]-2-fluoropyridine
CID 141285755
5-chloro-4-[5-chloro-1-[(1R)-1-(oxan-4-yl)ethyl]-2H-pyridin-6-yl]-2-fluoropyridine
CID 141285769
5-chloro-4-[3,5-dichloro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine
CID 141285775
5-chloro-4-[5-chloro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine
CID 141286291
6-(5-chloro-2-fluoro-4-pyridinyl)-5-methyl-1-(oxan-4-ylmethyl)-2H-pyrazine
CID 141286298
6-(5-chloro-2-fluoro-4-pyridinyl)-3-ethyl-1-(oxan-4-ylmethyl)-2H-pyrazine
CID 141286301
5-chloro-4-[3-chloro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine
CID 141286312
6-(5-chloro-2-fluoro-4-pyridinyl)-1-(oxan-4-ylmethyl)-2H-pyrazine
CID 141286951

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-4-pyridinyl)methyl]-N-methoxy-1-(oxan-4-yl)methanamine?
The IUPAC name of N-[(3,5-dichloro-4-pyridinyl)methyl]-N-methoxy-1-(oxan-4-yl)methanamine (CID 136559144) is N-[(3,5-dichloro-4-pyridinyl)methyl]-N-methoxy-1-(oxan-4-yl)methanamine.
What is the SMILES notation for N-[(3,5-dichloro-4-pyridinyl)methyl]-N-methoxy-1-(oxan-4-yl)methanamine?
The canonical SMILES for N-[(3,5-dichloro-4-pyridinyl)methyl]-N-methoxy-1-(oxan-4-yl)methanamine is CON(Cc1c(Cl)cncc1Cl)CC1CCOCC1.
What is the InChIKey of N-[(3,5-dichloro-4-pyridinyl)methyl]-N-methoxy-1-(oxan-4-yl)methanamine?
The InChIKey is HSLKPEJKUYPKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2/c1-18-17(8-10-2-4-19-5-3-10)9-11-12(14)6-16-7-13(11)15/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of N-[(3,5-dichloro-4-pyridinyl)methyl]-N-methoxy-1-(oxan-4-yl)methanamine?
N-[(3,5-dichloro-4-pyridinyl)methyl]-N-methoxy-1-(oxan-4-yl)methanamine has a molecular weight of 305.20 g/mol, XLogP of 3.18, 5 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]-N-methoxy-1-(oxan-4-yl)methanamine is sourced from PubChem (CID 136559144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).