N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine

C17H25N3O3 — CID 119926501

IUPACN-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine
SMILESCOc1ccc(CN2CCC(NCC3CC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O3/c1-23-17-5-4-14(10-16(17)20(21)22)12-19-8-6-15(7-9-19)18-11-13-2-3-13/h4-5,10,13,15,18H,2-3,6-9,11-12H2,1H3
InChIKeyXDVJGIVCVRSGFK-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.57
Rot. Bonds7

About N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine

N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine (PubChem CID 119926501) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine
PubChem CID119926501
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC NameN-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine
SMILESCOc1ccc(CN2CCC(NCC3CC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O3/c1-23-17-5-4-14(10-16(17)20(21)22)12-19-8-6-15(7-9-19)18-11-13-2-3-13/h4-5,10,13,15,18H,2-3,6-9,11-12H2,1H3
InChIKeyXDVJGIVCVRSGFK-UHFFFAOYSA-N
XLogP2.57
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.57
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-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 119927956
1-[(3-chloro-4-nitrophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 120841447
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol
CID 87013412
5-[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole
CID 86829479
N-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 90152292
1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924418
N-(cyclopropylmethyl)-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-4-amine
CID 81494890
N-(cyclopropylmethyl)-1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-amine
CID 81494883
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 119622744
1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133359874

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine?
The IUPAC name of N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine (CID 119926501) is N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine.
What is the SMILES notation for N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine?
The canonical SMILES for N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine is COc1ccc(CN2CCC(NCC3CC3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine?
The InChIKey is XDVJGIVCVRSGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-23-17-5-4-14(10-16(17)20(21)22)12-19-8-6-15(7-9-19)18-11-13-2-3-13/h4-5,10,13,15,18H,2-3,6-9,11-12H2,1H3.
What are the key properties of N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine?
N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine has a molecular weight of 319.40 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 119926501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).