N-[(3-methyl-2-nitrophenyl)methyl]-1-propan-2-ylpiperidin-4-amine

C16H25N3O2 — CID 58885086

IUPACN-[(3-methyl-2-nitrophenyl)methyl]-1-propan-2-ylpiperidin-4-amine
SMILESCc1cccc(CNC2CCN(C(C)C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-12(2)18-9-7-15(8-10-18)17-11-14-6-4-5-13(3)16(14)19(20)21/h4-6,12,15,17H,7-11H2,1-3H3
InChIKeyCTOWMKJMQBLBQG-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.87
Rot. Bonds5

About N-[(3-methyl-2-nitrophenyl)methyl]-1-propan-2-ylpiperidin-4-amine

N-[(3-methyl-2-nitrophenyl)methyl]-1-propan-2-ylpiperidin-4-amine (PubChem CID 58885086) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[(3-methyl-2-nitrophenyl)methyl]-1-propan-2-ylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(3-methyl-2-nitrophenyl)methyl]-1-propan-2-ylpiperidin-4-amine
PubChem CID58885086
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-[(3-methyl-2-nitrophenyl)methyl]-1-propan-2-ylpiperidin-4-amine
SMILESCc1cccc(CNC2CCN(C(C)C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-12(2)18-9-7-15(8-10-18)17-11-14-6-4-5-13(3)16(14)19(20)21/h4-6,12,15,17H,7-11H2,1-3H3
InChIKeyCTOWMKJMQBLBQG-UHFFFAOYSA-N
XLogP2.87
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.87
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

ethane;1-methyl-N-[(3-methyl-2-nitrophenyl)methyl]piperidin-4-amine
CID 142061578
N-[(2,3-difluorophenyl)methyl]-1-propan-2-ylpiperidin-4-amine
CID 63669754
(3-methyl-2-nitrophenyl)methylhydrazine
CID 53402772
N-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine
CID 65073362
2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol
CID 114331588
N-[(2-bromo-4-methylphenyl)methyl]-1-propan-2-ylpiperidin-4-amine
CID 115556593
N-[(3-methyl-4-pyridinyl)methyl]-1-propan-2-ylpiperidin-4-amine
CID 114698856
N-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine
CID 62505212
N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine
CID 107348937
N-[[2-(methoxymethyl)phenyl]methyl]-1-propan-2-ylazepan-4-amine
CID 65073415
N-[(2-methylphenyl)methyl]-1-(2-methylpropyl)piperidin-4-amine
CID 103614666
N-[(2,4-difluorophenyl)methyl]-1-propan-2-ylpiperidin-4-amine
CID 28716417

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-2-nitrophenyl)methyl]-1-propan-2-ylpiperidin-4-amine?
The IUPAC name of N-[(3-methyl-2-nitrophenyl)methyl]-1-propan-2-ylpiperidin-4-amine (CID 58885086) is N-[(3-methyl-2-nitrophenyl)methyl]-1-propan-2-ylpiperidin-4-amine.
What is the SMILES notation for N-[(3-methyl-2-nitrophenyl)methyl]-1-propan-2-ylpiperidin-4-amine?
The canonical SMILES for N-[(3-methyl-2-nitrophenyl)methyl]-1-propan-2-ylpiperidin-4-amine is Cc1cccc(CNC2CCN(C(C)C)CC2)c1[N+](=O)[O-].
What is the InChIKey of N-[(3-methyl-2-nitrophenyl)methyl]-1-propan-2-ylpiperidin-4-amine?
The InChIKey is CTOWMKJMQBLBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12(2)18-9-7-15(8-10-18)17-11-14-6-4-5-13(3)16(14)19(20)21/h4-6,12,15,17H,7-11H2,1-3H3.
What are the key properties of N-[(3-methyl-2-nitrophenyl)methyl]-1-propan-2-ylpiperidin-4-amine?
N-[(3-methyl-2-nitrophenyl)methyl]-1-propan-2-ylpiperidin-4-amine has a molecular weight of 291.39 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-2-nitrophenyl)methyl]-1-propan-2-ylpiperidin-4-amine is sourced from PubChem (CID 58885086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).