N-[[1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]ethanamine

C16H25N3O2 — CID 80550986

IUPACN-[[1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(C(C)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H25N3O2/c1-3-17-12-14-8-10-18(11-9-14)13(2)15-4-6-16(7-5-15)19(20)21/h4-7,13-14,17H,3,8-12H2,1-2H3
InChIKeyLFDXWHHUNLAPMK-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.98
Rot. Bonds6

About N-[[1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]ethanamine

N-[[1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]ethanamine (PubChem CID 80550986) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[[1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]ethanamine
PubChem CID80550986
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-[[1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(C(C)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H25N3O2/c1-3-17-12-14-8-10-18(11-9-14)13(2)15-4-6-16(7-5-15)19(20)21/h4-7,13-14,17H,3,8-12H2,1-2H3
InChIKeyLFDXWHHUNLAPMK-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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-[1-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]ethanamine
CID 80550847
4-[1-[4-(ethylaminomethyl)piperidin-1-yl]ethyl]-N,N-dimethylaniline
CID 80550513
5-[1-[4-(ethylaminomethyl)piperidin-1-yl]ethyl]benzene-1,3-diol
CID 107707674
N-methyl-1-[1-[1-(4-nitrophenyl)ethyl]piperidin-3-yl]methanamine
CID 61205255
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone;hydrochloride
CID 119646970
N-[[1-(1-naphthalen-2-ylethyl)piperidin-4-yl]methyl]ethanamine
CID 119927809
1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine
CID 112630141
4-[1-[4-(ethylaminomethyl)piperidin-1-yl]ethyl]-2-methoxyphenol
CID 80550597
4-[1-(4-nitrophenyl)ethyl]morpholine
CID 13398803
N-[[1-[1-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119928208
4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887533
1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285206

Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]ethanamine (CID 80550986) is N-[[1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]ethanamine is CCNCC1CCN(C(C)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[[1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]ethanamine?
The InChIKey is LFDXWHHUNLAPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-17-12-14-8-10-18(11-9-14)13(2)15-4-6-16(7-5-15)19(20)21/h4-7,13-14,17H,3,8-12H2,1-2H3.
What are the key properties of N-[[1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]ethanamine?
N-[[1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]ethanamine has a molecular weight of 291.39 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 80550986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).