N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine

C16H25N3O3 — CID 119927956

IUPACN-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(Cc2ccc(OC)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H25N3O3/c1-3-17-11-13-6-8-18(9-7-13)12-14-4-5-16(22-2)15(10-14)19(20)21/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3
InChIKeyNYULEAYTLGAUAZ-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.42
Rot. Bonds7

About N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine

N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine (PubChem CID 119927956) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
PubChem CID119927956
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC NameN-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(Cc2ccc(OC)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H25N3O3/c1-3-17-11-13-6-8-18(9-7-13)12-14-4-5-16(22-2)15(10-14)19(20)21/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3
InChIKeyNYULEAYTLGAUAZ-UHFFFAOYSA-N
XLogP2.42
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.42
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-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine
CID 119926501
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 119990728
[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol
CID 87013412
N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 62512758
N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 103351356
N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 79555368
5-[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole
CID 86829479
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120837640
1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924418

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine (CID 119927956) is N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine is CCNCC1CCN(Cc2ccc(OC)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine?
The InChIKey is NYULEAYTLGAUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-3-17-11-13-6-8-18(9-7-13)12-14-4-5-16(22-2)15(10-14)19(20)21/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3.
What are the key properties of N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine?
N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine has a molecular weight of 307.39 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 119927956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).