3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-amine;N,N-dimethyl-2-(2-methyl-6-nitro-3H-inden-1-yl)ethanamine

C28H38N4O2 — CID 159513979

IUPAC3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-amine;N,N-dimethyl-2-(2-methyl-6-nitro-3H-inden-1-yl)ethanamine
SMILESCC1=C(CCN(C)C)c2cc(N)ccc2C1.CC1=C(CCN(C)C)c2cc([N+](=O)[O-])ccc2C1
InChIInChI=1S/C14H18N2O2.C14H20N2/c1-10-8-11-4-5-12(16(17)18)9-14(11)13(10)6-7-15(2)3;1-10-8-11-4-5-12(15)9-14(11)13(10)6-7-16(2)3/h4-5,9H,6-8H2,1-3H3;4-5,9H,6-8,15H2,1-3H3
InChIKeyMAYHJCIAJLRKNR-UHFFFAOYSA-N
MW462.64 g/mol
LogP5.43
Rot. Bonds7

About 3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-amine;N,N-dimethyl-2-(2-methyl-6-nitro-3H-inden-1-yl)ethanamine

3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-amine;N,N-dimethyl-2-(2-methyl-6-nitro-3H-inden-1-yl)ethanamine (PubChem CID 159513979) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-amine;N,N-dimethyl-2-(2-methyl-6-nitro-3H-inden-1-yl)ethanamine.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-amine;N,N-dimethyl-2-(2-methyl-6-nitro-3H-inden-1-yl)ethanamine
PubChem CID159513979
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-amine;N,N-dimethyl-2-(2-methyl-6-nitro-3H-inden-1-yl)ethanamine
SMILESCC1=C(CCN(C)C)c2cc(N)ccc2C1.CC1=C(CCN(C)C)c2cc([N+](=O)[O-])ccc2C1
InChIInChI=1S/C14H18N2O2.C14H20N2/c1-10-8-11-4-5-12(16(17)18)9-14(11)13(10)6-7-15(2)3;1-10-8-11-4-5-12(15)9-14(11)13(10)6-7-16(2)3/h4-5,9H,6-8H2,1-3H3;4-5,9H,6-8,15H2,1-3H3
InChIKeyMAYHJCIAJLRKNR-UHFFFAOYSA-N
XLogP5.43
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-amine;N,N-dimethyl-2-(2-methyl-6-nitro-3H-inden-1-yl)ethanamine?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-amine;N,N-dimethyl-2-(2-methyl-6-nitro-3H-inden-1-yl)ethanamine (CID 159513979) is 3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-amine;N,N-dimethyl-2-(2-methyl-6-nitro-3H-inden-1-yl)ethanamine.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-amine;N,N-dimethyl-2-(2-methyl-6-nitro-3H-inden-1-yl)ethanamine?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-amine;N,N-dimethyl-2-(2-methyl-6-nitro-3H-inden-1-yl)ethanamine is CC1=C(CCN(C)C)c2cc(N)ccc2C1.CC1=C(CCN(C)C)c2cc([N+](=O)[O-])ccc2C1.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-amine;N,N-dimethyl-2-(2-methyl-6-nitro-3H-inden-1-yl)ethanamine?
The InChIKey is MAYHJCIAJLRKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2.C14H20N2/c1-10-8-11-4-5-12(16(17)18)9-14(11)13(10)6-7-15(2)3;1-10-8-11-4-5-12(15)9-14(11)13(10)6-7-16(2)3/h4-5,9H,6-8H2,1-3H3;4-5,9H,6-8,15H2,1-3H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-amine;N,N-dimethyl-2-(2-methyl-6-nitro-3H-inden-1-yl)ethanamine?
3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-amine;N,N-dimethyl-2-(2-methyl-6-nitro-3H-inden-1-yl)ethanamine has a molecular weight of 462.64 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-amine;N,N-dimethyl-2-(2-methyl-6-nitro-3H-inden-1-yl)ethanamine is sourced from PubChem (CID 159513979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).