N-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine

C16H25N3O2 — CID 63848229

IUPACN-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H25N3O2/c1-2-9-17-12-14-7-10-18(11-8-14)13-15-3-5-16(6-4-15)19(20)21/h3-6,14,17H,2,7-13H2,1H3
InChIKeyBCALNSUNKPGXDI-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.81
Rot. Bonds7

About N-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine

N-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine (PubChem CID 63848229) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
PubChem CID63848229
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H25N3O2/c1-2-9-17-12-14-7-10-18(11-8-14)13-15-3-5-16(6-4-15)19(20)21/h3-6,14,17H,2,7-13H2,1H3
InChIKeyBCALNSUNKPGXDI-UHFFFAOYSA-N
XLogP2.81
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-methyl-1-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922494
N-[[1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 178118415
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 103351356
N-[(1-benzylpyrrolidin-3-yl)methyl]propan-1-amine
CID 14280885
tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate
CID 169448957
N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine
CID 62591709
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 62593443
N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 119927956
1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 882791
3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxypropan-1-ol
CID 71855037
1-[(4-nitrophenyl)methyl]pyrrolidine-3-carbaldehyde
CID 175818169

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine (CID 63848229) is N-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine is CCCNCC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine?
The InChIKey is BCALNSUNKPGXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-2-9-17-12-14-7-10-18(11-8-14)13-15-3-5-16(6-4-15)19(20)21/h3-6,14,17H,2,7-13H2,1H3.
What are the key properties of N-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine?
N-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine has a molecular weight of 291.39 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 63848229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).