2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine

C16H26N2O2 — CID 63450301

IUPAC2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine
SMILESCC(C)CC(CC(C)C)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H26N2O2/c1-12(2)9-15(10-13(3)4)17-11-14-5-7-16(8-6-14)18(19)20/h5-8,12-13,15,17H,9-11H2,1-4H3
InChIKeyNTDOGNVUBKEHEL-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.15
Rot. Bonds8

About 2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine

2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine (PubChem CID 63450301) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine.

Molecular Properties

Compound Name2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine
PubChem CID63450301
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine
SMILESCC(C)CC(CC(C)C)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H26N2O2/c1-12(2)9-15(10-13(3)4)17-11-14-5-7-16(8-6-14)18(19)20/h5-8,12-13,15,17H,9-11H2,1-4H3
InChIKeyNTDOGNVUBKEHEL-UHFFFAOYSA-N
XLogP4.15
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.15
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

(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
(2R)-2-[(4-nitrophenyl)methylamino]butan-1-ol
CID 40727263
2-[(4-nitrophenyl)methylamino]propanamide
CID 43402378
4,4,4-trifluoro-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 103901295
2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine
CID 43207961
2-[(4-nitrophenyl)methylamino]-N-pentan-3-ylpropanamide
CID 60875982
N-ethyl-2-[(4-nitrophenyl)methylamino]propanamide
CID 43400092
(1R)-1-cyclohexyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 81384909
N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 43297287
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
1-(5-methylthiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 60875775
methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate
CID 23067147

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine?
The IUPAC name of 2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine (CID 63450301) is 2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine.
What is the SMILES notation for 2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine?
The canonical SMILES for 2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine is CC(C)CC(CC(C)C)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine?
The InChIKey is NTDOGNVUBKEHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12(2)9-15(10-13(3)4)17-11-14-5-7-16(8-6-14)18(19)20/h5-8,12-13,15,17H,9-11H2,1-4H3.
What are the key properties of 2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine?
2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine has a molecular weight of 278.40 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine is sourced from PubChem (CID 63450301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).