N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine

C20H22N2O2 — CID 70993058

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine
SMILESc1ccc2c(c1)NC1C(NCc3ccc4c(c3)OCO4)CCCC21
InChIInChI=1S/C20H22N2O2/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/h1-2,4,6,8-10,15,17,20-22H,3,5,7,11-12H2
InChIKeyLEIOZPUNRFEFMS-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.64
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine

N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine (PubChem CID 70993058) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine
PubChem CID70993058
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine
SMILESc1ccc2c(c1)NC1C(NCc3ccc4c(c3)OCO4)CCCC21
InChIInChI=1S/C20H22N2O2/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/h1-2,4,6,8-10,15,17,20-22H,3,5,7,11-12H2
InChIKeyLEIOZPUNRFEFMS-UHFFFAOYSA-N
XLogP3.64
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine with MolForge

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Related Compounds

(2S,3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylpiperidin-3-amine
CID 57162412
(1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine
CID 11882183
N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine
CID 2852722
N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylcyclohexan-1-amine
CID 43078372
N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 2853101
N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-1H-inden-1-amine
CID 43202744
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol
CID 62358859
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-phenylpiperidin-4-amine
CID 124909525
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)cyclopentane-1-carbonitrile
CID 55152539
N-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-1-propylpiperidin-4-amine
CID 110244469
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxycyclopentan-1-amine
CID 62087852
N-(1,3-benzodioxol-5-ylmethyl)-2,4,4-trimethylcyclohexan-1-amine
CID 81320852

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine (CID 70993058) is N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine is c1ccc2c(c1)NC1C(NCc3ccc4c(c3)OCO4)CCCC21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine?
The InChIKey is LEIOZPUNRFEFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/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/h1-2,4,6,8-10,15,17,20-22H,3,5,7,11-12H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine has a molecular weight of 322.41 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine is sourced from PubChem (CID 70993058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).