N-[1-(4-nitrophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine

C16H25N3O2 — CID 43749027

IUPACN-[1-(4-nitrophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine
SMILESCC(CN1CCCCC1)NC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H25N3O2/c1-13(12-18-10-4-3-5-11-18)17-14(2)15-6-8-16(9-7-15)19(20)21/h6-9,13-14,17H,3-5,10-12H2,1-2H3
InChIKeyBKZWTGDIFJTBPF-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.12
Rot. Bonds6

About N-[1-(4-nitrophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine

N-[1-(4-nitrophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine (PubChem CID 43749027) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[1-(4-nitrophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine.

Molecular Properties

Compound NameN-[1-(4-nitrophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine
PubChem CID43749027
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-[1-(4-nitrophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine
SMILESCC(CN1CCCCC1)NC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H25N3O2/c1-13(12-18-10-4-3-5-11-18)17-14(2)15-6-8-16(9-7-15)19(20)21/h6-9,13-14,17H,3-5,10-12H2,1-2H3
InChIKeyBKZWTGDIFJTBPF-UHFFFAOYSA-N
XLogP3.12
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.12
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-[1-(4-methoxyphenyl)ethyl]-1-piperidin-1-ylpropan-2-amine
CID 43749138
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
(2S)-N-[(1R)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97230931
(2S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97230929
2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline
CID 66092862
N-[1-(4-propylphenyl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61472079
1-cyclohexyl-N-[1-(4-nitrophenyl)ethyl]ethanamine
CID 62405360
6-nitro-N-(1-piperidin-1-ylpropan-2-yl)quinolin-2-amine
CID 133273649
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
CID 61020092
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-5-nitroaniline
CID 62590870
N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61471859
1-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]butan-2-amine
CID 113350304

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-nitrophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine?
The IUPAC name of N-[1-(4-nitrophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine (CID 43749027) is N-[1-(4-nitrophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine.
What is the SMILES notation for N-[1-(4-nitrophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine?
The canonical SMILES for N-[1-(4-nitrophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine is CC(CN1CCCCC1)NC(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-(4-nitrophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine?
The InChIKey is BKZWTGDIFJTBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13(12-18-10-4-3-5-11-18)17-14(2)15-6-8-16(9-7-15)19(20)21/h6-9,13-14,17H,3-5,10-12H2,1-2H3.
What are the key properties of N-[1-(4-nitrophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine?
N-[1-(4-nitrophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine has a molecular weight of 291.39 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-nitrophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine is sourced from PubChem (CID 43749027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).