N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine

C20H31N3O2 — CID 21362801

IUPACN-[(1-methylpiperidin-4-yl)methyl]-7-nitro-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCCCN(CC1CCN(C)CC1)C1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C20H31N3O2/c1-3-10-22(15-16-8-11-21(2)12-9-16)19-6-4-17-5-7-20(23(24)25)14-18(17)13-19/h5,7,14,16,19H,3-4,6,8-13,15H2,1-2H3
InChIKeyBEEPZBIPMAOWEA-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.51
Rot. Bonds6

About N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine

N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 21362801) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-[(1-methylpiperidin-4-yl)methyl]-7-nitro-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID21362801
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC NameN-[(1-methylpiperidin-4-yl)methyl]-7-nitro-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCCCN(CC1CCN(C)CC1)C1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C20H31N3O2/c1-3-10-22(15-16-8-11-21(2)12-9-16)19-6-4-17-5-7-20(23(24)25)14-18(17)13-19/h5,7,14,16,19H,3-4,6,8-13,15H2,1-2H3
InChIKeyBEEPZBIPMAOWEA-UHFFFAOYSA-N
XLogP3.51
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine (CID 21362801) is N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine is CCCN(CC1CCN(C)CC1)C1CCc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is BEEPZBIPMAOWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-3-10-22(15-16-8-11-21(2)12-9-16)19-6-4-17-5-7-20(23(24)25)14-18(17)13-19/h5,7,14,16,19H,3-4,6,8-13,15H2,1-2H3.
What are the key properties of N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine?
N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 345.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 21362801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).