N-[(3-nitrophenyl)methyl]-1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-amine

C19H24N4O2 — CID 97238331

IUPACN-[(3-nitrophenyl)methyl]-1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-amine
SMILESC[C@@H](c1ccncc1)N1CCC(NCc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H24N4O2/c1-15(17-5-9-20-10-6-17)22-11-7-18(8-12-22)21-14-16-3-2-4-19(13-16)23(24)25/h2-6,9-10,13,15,18,21H,7-8,11-12,14H2,1H3/t15-/m0/s1
InChIKeyXODZVGQZRXUQBK-HNNXBMFYSA-N
MW340.43 g/mol
LogP3.31
Rot. Bonds6

About N-[(3-nitrophenyl)methyl]-1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-amine

N-[(3-nitrophenyl)methyl]-1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-amine (PubChem CID 97238331) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-amine
PubChem CID97238331
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC NameN-[(3-nitrophenyl)methyl]-1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-amine
SMILESC[C@@H](c1ccncc1)N1CCC(NCc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H24N4O2/c1-15(17-5-9-20-10-6-17)22-11-7-18(8-12-22)21-14-16-3-2-4-19(13-16)23(24)25/h2-6,9-10,13,15,18,21H,7-8,11-12,14H2,1H3/t15-/m0/s1
InChIKeyXODZVGQZRXUQBK-HNNXBMFYSA-N
XLogP3.31
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine
CID 62505212
N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119923683
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259
4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide
CID 62505759
N-ethyl-1-(1-pyridin-4-ylethyl)piperidin-4-amine
CID 60860637
4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 28615203
N-propyl-1-(1-pyridin-4-ylethyl)piperidin-4-amine
CID 60860638
N-[(3-nitrophenyl)methyl]piperidin-3-amine
CID 55083688
N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 43434614
N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
CID 17367766
4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one
CID 114155136
N-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 61207923

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-amine?
The IUPAC name of N-[(3-nitrophenyl)methyl]-1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-amine (CID 97238331) is N-[(3-nitrophenyl)methyl]-1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-amine.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-amine?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-amine is C[C@@H](c1ccncc1)N1CCC(NCc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-amine?
The InChIKey is XODZVGQZRXUQBK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-15(17-5-9-20-10-6-17)22-11-7-18(8-12-22)21-14-16-3-2-4-19(13-16)23(24)25/h2-6,9-10,13,15,18,21H,7-8,11-12,14H2,1H3/t15-/m0/s1.
What are the key properties of N-[(3-nitrophenyl)methyl]-1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-amine?
N-[(3-nitrophenyl)methyl]-1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-amine has a molecular weight of 340.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-amine is sourced from PubChem (CID 97238331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).