N-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine

C15H21N3O2 — CID 103114597

IUPACN-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine
SMILESCc1c(CNC2CCN3CCC2C3)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O2/c1-11-12(3-2-4-15(11)18(19)20)9-16-14-6-8-17-7-5-13(14)10-17/h2-4,13-14,16H,5-10H2,1H3
InChIKeyWKZLBEPWKOYFNB-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.09
Rot. Bonds4

About N-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine

N-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine (PubChem CID 103114597) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine
PubChem CID103114597
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC NameN-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine
SMILESCc1c(CNC2CCN3CCC2C3)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O2/c1-11-12(3-2-4-15(11)18(19)20)9-16-14-6-8-17-7-5-13(14)10-17/h2-4,13-14,16H,5-10H2,1H3
InChIKeyWKZLBEPWKOYFNB-UHFFFAOYSA-N
XLogP2.09
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1,3-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine
CID 114503511
N-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 107348903
2-[(1-azabicyclo[3.2.1]octan-4-ylamino)methyl]phenol
CID 105364937
4-methyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine
CID 43508989
4-[(2-methyl-3-nitrophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 103114941
2,4,4-trimethyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine
CID 103114591
1-cyclopropyl-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 103114661
2,2-dimethyl-3-[(2-methyl-3-nitrophenyl)methylamino]cyclobutan-1-ol
CID 114629537
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
1-methyl-N-[(2-nitrophenyl)methyl]-2-phenylpyrrolidin-3-amine
CID 119040628
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine (CID 103114597) is N-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine is Cc1c(CNC2CCN3CCC2C3)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine?
The InChIKey is WKZLBEPWKOYFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-11-12(3-2-4-15(11)18(19)20)9-16-14-6-8-17-7-5-13(14)10-17/h2-4,13-14,16H,5-10H2,1H3.
What are the key properties of N-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine?
N-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine has a molecular weight of 275.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine is sourced from PubChem (CID 103114597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).