2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine

C17H28N2O2 — CID 43731162

IUPAC2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine
SMILESCCC(NC(C)(C)CC(C)(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H28N2O2/c1-7-15(18-17(5,6)12-16(2,3)4)13-9-8-10-14(11-13)19(20)21/h8-11,15,18H,7,12H2,1-6H3
InChIKeyWAMZNEHXGDPNFJ-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.85
Rot. Bonds6

About 2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine

2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine (PubChem CID 43731162) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine.

Molecular Properties

Compound Name2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine
PubChem CID43731162
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine
SMILESCCC(NC(C)(C)CC(C)(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H28N2O2/c1-7-15(18-17(5,6)12-16(2,3)4)13-9-8-10-14(11-13)19(20)21/h8-11,15,18H,7,12H2,1-6H3
InChIKeyWAMZNEHXGDPNFJ-UHFFFAOYSA-N
XLogP4.85
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2,4,4-trimethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine
CID 43731079
2-ethyl-2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 103935771
2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 65315335
N'-ethyl-N'-methyl-N-[1-(3-nitrophenyl)propyl]ethane-1,2-diamine
CID 62635178
1-(3-nitrophenyl)-N-(1-thiophen-3-ylethyl)propan-1-amine
CID 62841318
N-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine
CID 82709613
2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43545307
N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine
CID 115890489
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
N-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine
CID 79046608
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-nitrophenyl)propan-1-amine
CID 80685457
4-methyl-2-[1-(3-nitrophenyl)propylamino]pentan-1-ol
CID 61247431

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine?
The IUPAC name of 2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine (CID 43731162) is 2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine.
What is the SMILES notation for 2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine?
The canonical SMILES for 2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine is CCC(NC(C)(C)CC(C)(C)C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine?
The InChIKey is WAMZNEHXGDPNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-7-15(18-17(5,6)12-16(2,3)4)13-9-8-10-14(11-13)19(20)21/h8-11,15,18H,7,12H2,1-6H3.
What are the key properties of 2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine?
2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine has a molecular weight of 292.42 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine is sourced from PubChem (CID 43731162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).