N-[(4-chloro-1-methylindazol-3-yl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine

C15H20ClN3O2 — CID 99937992

IUPACN-[(4-chloro-1-methylindazol-3-yl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine
SMILESCN(Cc1nn(C)c2cccc(Cl)c12)C[C@H]1COCCO1
InChIInChI=1S/C15H20ClN3O2/c1-18(8-11-10-20-6-7-21-11)9-13-15-12(16)4-3-5-14(15)19(2)17-13/h3-5,11H,6-10H2,1-2H3/t11-/m0/s1
InChIKeyLNLCLLAGTGRZCU-NSHDSACASA-N
MW309.80 g/mol
LogP2.07
Rot. Bonds4

About N-[(4-chloro-1-methylindazol-3-yl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine

N-[(4-chloro-1-methylindazol-3-yl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine (PubChem CID 99937992) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is N-[(4-chloro-1-methylindazol-3-yl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(4-chloro-1-methylindazol-3-yl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine
PubChem CID99937992
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC NameN-[(4-chloro-1-methylindazol-3-yl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine
SMILESCN(Cc1nn(C)c2cccc(Cl)c12)C[C@H]1COCCO1
InChIInChI=1S/C15H20ClN3O2/c1-18(8-11-10-20-6-7-21-11)9-13-15-12(16)4-3-5-14(15)19(2)17-13/h3-5,11H,6-10H2,1-2H3/t11-/m0/s1
InChIKeyLNLCLLAGTGRZCU-NSHDSACASA-N
XLogP2.07
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-methylindazol-3-yl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine?
The IUPAC name of N-[(4-chloro-1-methylindazol-3-yl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine (CID 99937992) is N-[(4-chloro-1-methylindazol-3-yl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine.
What is the SMILES notation for N-[(4-chloro-1-methylindazol-3-yl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine?
The canonical SMILES for N-[(4-chloro-1-methylindazol-3-yl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine is CN(Cc1nn(C)c2cccc(Cl)c12)C[C@H]1COCCO1.
What is the InChIKey of N-[(4-chloro-1-methylindazol-3-yl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine?
The InChIKey is LNLCLLAGTGRZCU-NSHDSACASA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-18(8-11-10-20-6-7-21-11)9-13-15-12(16)4-3-5-14(15)19(2)17-13/h3-5,11H,6-10H2,1-2H3/t11-/m0/s1.
What are the key properties of N-[(4-chloro-1-methylindazol-3-yl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine?
N-[(4-chloro-1-methylindazol-3-yl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine has a molecular weight of 309.80 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-methylindazol-3-yl)methyl]-1-[(2S)-1,4-dioxan-2-yl]-N-methylmethanamine is sourced from PubChem (CID 99937992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).