N-ethyl-4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-amine

C16H26N2O2 — CID 62915828

IUPACN-ethyl-4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-amine
SMILESCCNC(C)C(Cc1cccc([N+](=O)[O-])c1C)C(C)C
InChIInChI=1S/C16H26N2O2/c1-6-17-13(5)15(11(2)3)10-14-8-7-9-16(12(14)4)18(19)20/h7-9,11,13,15,17H,6,10H2,1-5H3
InChIKeyMCSWXCBJODDQHR-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.72
Rot. Bonds7

About N-ethyl-4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-amine

N-ethyl-4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-amine (PubChem CID 62915828) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is N-ethyl-4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-amine.

Molecular Properties

Compound NameN-ethyl-4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-amine
PubChem CID62915828
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC NameN-ethyl-4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-amine
SMILESCCNC(C)C(Cc1cccc([N+](=O)[O-])c1C)C(C)C
InChIInChI=1S/C16H26N2O2/c1-6-17-13(5)15(11(2)3)10-14-8-7-9-16(12(14)4)18(19)20/h7-9,11,13,15,17H,6,10H2,1-5H3
InChIKeyMCSWXCBJODDQHR-UHFFFAOYSA-N
XLogP3.72
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.72
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

N-ethyl-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-amine
CID 107350058
3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
CID 79580574
1-(3-chloro-2-methylpentyl)-2-methyl-3-nitrobenzene
CID 63559935
3-[(2-fluoro-3-nitrophenyl)methyl]-N,4-dimethylpentan-2-amine
CID 107350057
4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one
CID 62915683
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-ethyl-4-methyl-3-(2-methyl-6-nitrophenyl)pentan-2-amine
CID 115554117
N,3-diethyl-5-(2-nitrophenyl)pentan-2-amine
CID 55219961
3-[(2-chlorophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
CID 62914731
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate
CID 103114865

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-amine?
The IUPAC name of N-ethyl-4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-amine (CID 62915828) is N-ethyl-4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-amine.
What is the SMILES notation for N-ethyl-4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-amine?
The canonical SMILES for N-ethyl-4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-amine is CCNC(C)C(Cc1cccc([N+](=O)[O-])c1C)C(C)C.
What is the InChIKey of N-ethyl-4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-amine?
The InChIKey is MCSWXCBJODDQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-6-17-13(5)15(11(2)3)10-14-8-7-9-16(12(14)4)18(19)20/h7-9,11,13,15,17H,6,10H2,1-5H3.
What are the key properties of N-ethyl-4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-amine?
N-ethyl-4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-amine has a molecular weight of 278.40 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-amine is sourced from PubChem (CID 62915828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).