N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride

C20H21ClN2O2 — CID 11337242

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride
SMILESCl.c1ccc2c3c([nH]c2c1)C(NCc1ccc2c(c1)OCO2)CCC3
InChIInChI=1S/C20H20N2O2.ClH/c1-2-6-16-14(4-1)15-5-3-7-17(20(15)22-16)21-11-13-8-9-18-19(10-13)24-12-23-18;/h1-2,4,6,8-10,17,21-22H,3,5,7,11-12H2;1H
InChIKeyWDDWZPKSMMAEPB-UHFFFAOYSA-N
MW356.85 g/mol
LogP4.49
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride

N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride (PubChem CID 11337242) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride
PubChem CID11337242
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride
SMILESCl.c1ccc2c3c([nH]c2c1)C(NCc1ccc2c(c1)OCO2)CCC3
InChIInChI=1S/C20H20N2O2.ClH/c1-2-6-16-14(4-1)15-5-3-7-17(20(15)22-16)21-11-13-8-9-18-19(10-13)24-12-23-18;/h1-2,4,6,8-10,17,21-22H,3,5,7,11-12H2;1H
InChIKeyWDDWZPKSMMAEPB-UHFFFAOYSA-N
XLogP4.49
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(pyridin-3-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 65333441
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 65333601
N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 2853101
(3S)-1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pyrrolidine-3-carboxamide
CID 126418465
2-(1,3-benzodioxol-5-yloxy)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide
CID 126418545
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]urea
CID 125123129
N-[2-(4-cyclopropylphenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 176892760
(1S)-N-benzyl-6-phenyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 1381328
N',N'-dimethyl-N-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)ethane-1,2-diamine
CID 65334146
N-benzyl-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 44583602
N-(2,2-dimethylpropyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 65334003
(1R)-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
CID 58717168

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride (CID 11337242) is N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride is Cl.c1ccc2c3c([nH]c2c1)C(NCc1ccc2c(c1)OCO2)CCC3.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride?
The InChIKey is WDDWZPKSMMAEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2.ClH/c1-2-6-16-14(4-1)15-5-3-7-17(20(15)22-16)21-11-13-8-9-18-19(10-13)24-12-23-18;/h1-2,4,6,8-10,17,21-22H,3,5,7,11-12H2;1H.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride?
N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride has a molecular weight of 356.85 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride is sourced from PubChem (CID 11337242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).