3-N-[(1S)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-3,6-diamine

C20H22N4O2 — CID 67618667

IUPAC3-N-[(1S)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-3,6-diamine
SMILESC[C@H](NC1CCc2[nH]c3ccc(N)cc3c2C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N4O2/c1-12(13-2-6-16(7-3-13)24(25)26)22-15-5-9-20-18(11-15)17-10-14(21)4-8-19(17)23-20/h2-4,6-8,10,12,15,22-23H,5,9,11,21H2,1H3/t12-,15?/m0/s1
InChIKeyGCJBIIVAJPWMMU-SFVWDYPZSA-N
MW350.42 g/mol
LogP3.87
Rot. Bonds4

About 3-N-[(1S)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-3,6-diamine

3-N-[(1S)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-3,6-diamine (PubChem CID 67618667) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-N-[(1S)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-3,6-diamine.

Molecular Properties

Compound Name3-N-[(1S)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-3,6-diamine
PubChem CID67618667
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name3-N-[(1S)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-3,6-diamine
SMILESC[C@H](NC1CCc2[nH]c3ccc(N)cc3c2C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N4O2/c1-12(13-2-6-16(7-3-13)24(25)26)22-15-5-9-20-18(11-15)17-10-14(21)4-8-19(17)23-20/h2-4,6-8,10,12,15,22-23H,5,9,11,21H2,1H3/t12-,15?/m0/s1
InChIKeyGCJBIIVAJPWMMU-SFVWDYPZSA-N
XLogP3.87
TPSA96.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-6-bromo-N-[(1R)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
CID 54353659
6-bromo-N-[1-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydrochrysen-3-amine;9H-carbazole
CID 174444613
N-[1-(4-nitrophenyl)ethyl]cyclopropanamine
CID 43297230
(3R)-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine;hydrochloride
CID 154734790
6-nitro-3-phenyl-2,3,4,9-tetrahydro-1H-carbazole
CID 20568388
6-nitro-9H-carbazol-3-amine
CID 175861785
(4S)-1-cyclopropyl-4-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pyrrolidin-2-one
CID 97102213
(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 86346010
benzyl N-[(3R)-6-amino-2,3,4,9-tetrahydro-1H-carbazol-3-yl]carbamate
CID 89384459
N-methyl-4-nitro-N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)benzenesulfonamide
CID 170652555
6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile;hydrochloride
CID 68655128
3,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,5-dioxecan-8-amine
CID 154525928

Frequently Asked Questions

What is the IUPAC name of 3-N-[(1S)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-3,6-diamine?
The IUPAC name of 3-N-[(1S)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-3,6-diamine (CID 67618667) is 3-N-[(1S)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-3,6-diamine.
What is the SMILES notation for 3-N-[(1S)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-3,6-diamine?
The canonical SMILES for 3-N-[(1S)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-3,6-diamine is C[C@H](NC1CCc2[nH]c3ccc(N)cc3c2C1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-N-[(1S)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-3,6-diamine?
The InChIKey is GCJBIIVAJPWMMU-SFVWDYPZSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-12(13-2-6-16(7-3-13)24(25)26)22-15-5-9-20-18(11-15)17-10-14(21)4-8-19(17)23-20/h2-4,6-8,10,12,15,22-23H,5,9,11,21H2,1H3/t12-,15?/m0/s1.
What are the key properties of 3-N-[(1S)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-3,6-diamine?
3-N-[(1S)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-3,6-diamine has a molecular weight of 350.42 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(1S)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-3,6-diamine is sourced from PubChem (CID 67618667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).