N,N-dimethyl-4-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]aniline;dihydrochloride

C21H27Cl2N3 — CID 18702291

IUPACN,N-dimethyl-4-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]aniline;dihydrochloride
SMILESCc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccc(N(C)C)cc1.Cl.Cl
InChIInChI=1S/C21H25N3.2ClH/c1-14-4-9-19-18(12-14)17-10-11-22-20(21(17)23-19)13-15-5-7-16(8-6-15)24(2)3;;/h4-9,12,20,22-23H,10-11,13H2,1-3H3;2*1H
InChIKeyUDVVSVKNIRZMBE-UHFFFAOYSA-N
MW392.37 g/mol
LogP4.82
Rot. Bonds3

About N,N-dimethyl-4-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]aniline;dihydrochloride

N,N-dimethyl-4-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]aniline;dihydrochloride (PubChem CID 18702291) has the molecular formula C21H27Cl2N3 and a molecular weight of 392.37 g/mol. Its IUPAC name is N,N-dimethyl-4-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]aniline;dihydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-4-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]aniline;dihydrochloride
PubChem CID18702291
Molecular FormulaC21H27Cl2N3
Molecular Weight392.37 g/mol
Exact Mass391.16
IUPAC NameN,N-dimethyl-4-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]aniline;dihydrochloride
SMILESCc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccc(N(C)C)cc1.Cl.Cl
InChIInChI=1S/C21H25N3.2ClH/c1-14-4-9-19-18(12-14)17-10-11-22-20(21(17)23-19)13-15-5-7-16(8-6-15)24(2)3;;/h4-9,12,20,22-23H,10-11,13H2,1-3H3;2*1H
InChIKeyUDVVSVKNIRZMBE-UHFFFAOYSA-N
XLogP4.82
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]aniline;dihydrochloride?
The IUPAC name of N,N-dimethyl-4-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]aniline;dihydrochloride (CID 18702291) is N,N-dimethyl-4-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]aniline;dihydrochloride.
What is the SMILES notation for N,N-dimethyl-4-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]aniline;dihydrochloride?
The canonical SMILES for N,N-dimethyl-4-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]aniline;dihydrochloride is Cc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccc(N(C)C)cc1.Cl.Cl.
What is the InChIKey of N,N-dimethyl-4-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]aniline;dihydrochloride?
The InChIKey is UDVVSVKNIRZMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3.2ClH/c1-14-4-9-19-18(12-14)17-10-11-22-20(21(17)23-19)13-15-5-7-16(8-6-15)24(2)3;;/h4-9,12,20,22-23H,10-11,13H2,1-3H3;2*1H.
What are the key properties of N,N-dimethyl-4-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]aniline;dihydrochloride?
N,N-dimethyl-4-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]aniline;dihydrochloride has a molecular weight of 392.37 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]aniline;dihydrochloride is sourced from PubChem (CID 18702291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).