1,3-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine

C15H23N3O2 — CID 114503511

IUPAC1,3-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine
SMILESCc1c(CNC2CCN(C)CC2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O2/c1-11-10-17(3)8-7-14(11)16-9-13-5-4-6-15(12(13)2)18(19)20/h4-6,11,14,16H,7-10H2,1-3H3
InChIKeyYYFGERHUHOWCTI-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.33
Rot. Bonds4

About 1,3-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine

1,3-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine (PubChem CID 114503511) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1,3-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1,3-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine
PubChem CID114503511
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name1,3-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine
SMILESCc1c(CNC2CCN(C)CC2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O2/c1-11-10-17(3)8-7-14(11)16-9-13-5-4-6-15(12(13)2)18(19)20/h4-6,11,14,16H,7-10H2,1-3H3
InChIKeyYYFGERHUHOWCTI-UHFFFAOYSA-N
XLogP2.33
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.33
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

N-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 103114597
1,3-dimethyl-N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 114504833
2,4,4-trimethyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine
CID 103114591
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-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]benzonitrile
CID 113338430
2-chloro-6-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]phenol
CID 115907050
1-cyclopropyl-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 103114661
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine
CID 107348937
1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908405
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine?
The IUPAC name of 1,3-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine (CID 114503511) is 1,3-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine.
What is the SMILES notation for 1,3-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine?
The canonical SMILES for 1,3-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine is Cc1c(CNC2CCN(C)CC2C)cccc1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine?
The InChIKey is YYFGERHUHOWCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11-10-17(3)8-7-14(11)16-9-13-5-4-6-15(12(13)2)18(19)20/h4-6,11,14,16H,7-10H2,1-3H3.
What are the key properties of 1,3-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine?
1,3-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine has a molecular weight of 277.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 114503511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).