N-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine

C16H26N2O2 — CID 63491545

IUPACN-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine
SMILESCCCCCCC(C)NCc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C16H26N2O2/c1-4-5-6-7-9-13(2)17-12-15-10-8-11-16(14(15)3)18(19)20/h8,10-11,13,17H,4-7,9,12H2,1-3H3
InChIKeyOMKSKSRXEGIUOV-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.35
Rot. Bonds9

About N-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine

N-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine (PubChem CID 63491545) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine
PubChem CID63491545
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC NameN-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine
SMILESCCCCCCC(C)NCc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C16H26N2O2/c1-4-5-6-7-9-13(2)17-12-15-10-8-11-16(14(15)3)18(19)20/h8,10-11,13,17H,4-7,9,12H2,1-3H3
InChIKeyOMKSKSRXEGIUOV-UHFFFAOYSA-N
XLogP4.35
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.35
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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Related Compounds

2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid
CID 103247330
N-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 113477303
N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine
CID 43223050
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide
CID 54950720
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
(1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 81379184
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
2-nitro-N-nonan-2-ylaniline
CID 43718170
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
(2R)-N-(naphthalen-1-ylmethyl)octan-2-amine
CID 7322198
1-(2-methylheptyl)-2-nitrobenzene
CID 170184203

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine (CID 63491545) is N-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine is CCCCCCC(C)NCc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine?
The InChIKey is OMKSKSRXEGIUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-5-6-7-9-13(2)17-12-15-10-8-11-16(14(15)3)18(19)20/h8,10-11,13,17H,4-7,9,12H2,1-3H3.
What are the key properties of N-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine?
N-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine has a molecular weight of 278.40 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine is sourced from PubChem (CID 63491545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).