N,N-dimethyl-3-(3-methyl-2H-indazol-5-yl)propan-1-amine;3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate;N-methylmethanamine;oxolane

C37H54N6O4S — CID 157216714

IUPACN,N-dimethyl-3-(3-methyl-2H-indazol-5-yl)propan-1-amine;3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate;N-methylmethanamine;oxolane
SMILESC1CCOC1.CNC.Cc1[nH]nc2ccc(CCCN(C)C)cc12.Cc1ccc(S(=O)(=O)OCCCc2ccc3n[nH]c(C)c3c2)cc1
InChIInChI=1S/C18H20N2O3S.C13H19N3.C4H8O.C2H7N/c1-13-5-8-16(9-6-13)24(21,22)23-11-3-4-15-7-10-18-17(12-15)14(2)19-20-18;1-10-12-9-11(5-4-8-16(2)3)6-7-13(12)15-14-10;1-2-4-5-3-1;1-3-2/h5-10,12H,3-4,11H2,1-2H3,(H,19,20);6-7,9H,4-5,8H2,1-3H3,(H,14,15);1-4H2;3H,1-2H3
InChIKeyASMUIKCVKDERBR-UHFFFAOYSA-N
MW678.94 g/mol
LogP6.52
Rot. Bonds10

About N,N-dimethyl-3-(3-methyl-2H-indazol-5-yl)propan-1-amine;3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate;N-methylmethanamine;oxolane

N,N-dimethyl-3-(3-methyl-2H-indazol-5-yl)propan-1-amine;3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate;N-methylmethanamine;oxolane (PubChem CID 157216714) has the molecular formula C37H54N6O4S and a molecular weight of 678.94 g/mol. Its IUPAC name is N,N-dimethyl-3-(3-methyl-2H-indazol-5-yl)propan-1-amine;3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate;N-methylmethanamine;oxolane.

Molecular Properties

Compound NameN,N-dimethyl-3-(3-methyl-2H-indazol-5-yl)propan-1-amine;3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate;N-methylmethanamine;oxolane
PubChem CID157216714
Molecular FormulaC37H54N6O4S
Molecular Weight678.94 g/mol
Exact Mass678.39
IUPAC NameN,N-dimethyl-3-(3-methyl-2H-indazol-5-yl)propan-1-amine;3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate;N-methylmethanamine;oxolane
SMILESC1CCOC1.CNC.Cc1[nH]nc2ccc(CCCN(C)C)cc12.Cc1ccc(S(=O)(=O)OCCCc2ccc3n[nH]c(C)c3c2)cc1
InChIInChI=1S/C18H20N2O3S.C13H19N3.C4H8O.C2H7N/c1-13-5-8-16(9-6-13)24(21,22)23-11-3-4-15-7-10-18-17(12-15)14(2)19-20-18;1-10-12-9-11(5-4-8-16(2)3)6-7-13(12)15-14-10;1-2-4-5-3-1;1-3-2/h5-10,12H,3-4,11H2,1-2H3,(H,19,20);6-7,9H,4-5,8H2,1-3H3,(H,14,15);1-4H2;3H,1-2H3
InChIKeyASMUIKCVKDERBR-UHFFFAOYSA-N
XLogP6.52
TPSA125.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.94
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(3-methyl-2H-indazol-5-yl)propan-1-amine;3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate;N-methylmethanamine;oxolane?
The IUPAC name of N,N-dimethyl-3-(3-methyl-2H-indazol-5-yl)propan-1-amine;3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate;N-methylmethanamine;oxolane (CID 157216714) is N,N-dimethyl-3-(3-methyl-2H-indazol-5-yl)propan-1-amine;3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate;N-methylmethanamine;oxolane.
What is the SMILES notation for N,N-dimethyl-3-(3-methyl-2H-indazol-5-yl)propan-1-amine;3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate;N-methylmethanamine;oxolane?
The canonical SMILES for N,N-dimethyl-3-(3-methyl-2H-indazol-5-yl)propan-1-amine;3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate;N-methylmethanamine;oxolane is C1CCOC1.CNC.Cc1[nH]nc2ccc(CCCN(C)C)cc12.Cc1ccc(S(=O)(=O)OCCCc2ccc3n[nH]c(C)c3c2)cc1.
What is the InChIKey of N,N-dimethyl-3-(3-methyl-2H-indazol-5-yl)propan-1-amine;3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate;N-methylmethanamine;oxolane?
The InChIKey is ASMUIKCVKDERBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S.C13H19N3.C4H8O.C2H7N/c1-13-5-8-16(9-6-13)24(21,22)23-11-3-4-15-7-10-18-17(12-15)14(2)19-20-18;1-10-12-9-11(5-4-8-16(2)3)6-7-13(12)15-14-10;1-2-4-5-3-1;1-3-2/h5-10,12H,3-4,11H2,1-2H3,(H,19,20);6-7,9H,4-5,8H2,1-3H3,(H,14,15);1-4H2;3H,1-2H3.
What are the key properties of N,N-dimethyl-3-(3-methyl-2H-indazol-5-yl)propan-1-amine;3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate;N-methylmethanamine;oxolane?
N,N-dimethyl-3-(3-methyl-2H-indazol-5-yl)propan-1-amine;3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate;N-methylmethanamine;oxolane has a molecular weight of 678.94 g/mol, XLogP of 6.52, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(3-methyl-2H-indazol-5-yl)propan-1-amine;3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate;N-methylmethanamine;oxolane is sourced from PubChem (CID 157216714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).