N-butyl-2-methyl-2-nitropropan-1-amine

C8H18N2O2 — CID 14496458

IUPACN-butyl-2-methyl-2-nitropropan-1-amine
SMILESCCCCNCC(C)(C)[N+](=O)[O-]
InChIInChI=1S/C8H18N2O2/c1-4-5-6-9-7-8(2,3)10(11)12/h9H,4-7H2,1-3H3
InChIKeyPYPXILMKTMHYII-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.43
Rot. Bonds6

About N-butyl-2-methyl-2-nitropropan-1-amine

N-butyl-2-methyl-2-nitropropan-1-amine (PubChem CID 14496458) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is N-butyl-2-methyl-2-nitropropan-1-amine.

Molecular Properties

Compound NameN-butyl-2-methyl-2-nitropropan-1-amine
PubChem CID14496458
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC NameN-butyl-2-methyl-2-nitropropan-1-amine
SMILESCCCCNCC(C)(C)[N+](=O)[O-]
InChIInChI=1S/C8H18N2O2/c1-4-5-6-9-7-8(2,3)10(11)12/h9H,4-7H2,1-3H3
InChIKeyPYPXILMKTMHYII-UHFFFAOYSA-N
XLogP1.43
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-butyl-2-methyl-2-nitropropan-1-amine?
The IUPAC name of N-butyl-2-methyl-2-nitropropan-1-amine (CID 14496458) is N-butyl-2-methyl-2-nitropropan-1-amine.
What is the SMILES notation for N-butyl-2-methyl-2-nitropropan-1-amine?
The canonical SMILES for N-butyl-2-methyl-2-nitropropan-1-amine is CCCCNCC(C)(C)[N+](=O)[O-].
What is the InChIKey of N-butyl-2-methyl-2-nitropropan-1-amine?
The InChIKey is PYPXILMKTMHYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-4-5-6-9-7-8(2,3)10(11)12/h9H,4-7H2,1-3H3.
What are the key properties of N-butyl-2-methyl-2-nitropropan-1-amine?
N-butyl-2-methyl-2-nitropropan-1-amine has a molecular weight of 174.24 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methyl-2-nitropropan-1-amine is sourced from PubChem (CID 14496458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).