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

C16H23N3O2 — CID 115307590

IUPACN-(cyclopropylmethyl)-1-(4-methyl-3-nitrophenyl)piperidin-4-amine
SMILESCc1ccc(N2CCC(NCC3CC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O2/c1-12-2-5-15(10-16(12)19(20)21)18-8-6-14(7-9-18)17-11-13-3-4-13/h2,5,10,13-14,17H,3-4,6-9,11H2,1H3
InChIKeyUPSZYBHFAKVSKO-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.87
Rot. Bonds5

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

N-(cyclopropylmethyl)-1-(4-methyl-3-nitrophenyl)piperidin-4-amine (PubChem CID 115307590) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-1-(4-methyl-3-nitrophenyl)piperidin-4-amine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-1-(4-methyl-3-nitrophenyl)piperidin-4-amine
PubChem CID115307590
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-(cyclopropylmethyl)-1-(4-methyl-3-nitrophenyl)piperidin-4-amine
SMILESCc1ccc(N2CCC(NCC3CC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O2/c1-12-2-5-15(10-16(12)19(20)21)18-8-6-14(7-9-18)17-11-13-3-4-13/h2,5,10,13-14,17H,3-4,6-9,11H2,1H3
InChIKeyUPSZYBHFAKVSKO-UHFFFAOYSA-N
XLogP2.87
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.87
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

1-(4-methyl-3-nitrophenyl)piperidin-4-amine
CID 62910930
N-(cyclopropylmethyl)-1-(5-methyl-3-nitro-2-pyridinyl)piperidin-4-amine
CID 115307507
N-(cyclopropylmethyl)-1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-amine
CID 120711464
[1-(4-methyl-3-nitrophenyl)piperidin-3-yl]methanol
CID 62910419
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
2-[1-(4-methyl-3-nitrophenyl)piperidin-3-yl]ethanol
CID 62912136
4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol
CID 106130779
1-(4-methyl-3-nitrophenyl)-4-prop-2-enylpiperazine
CID 22345192
1-methyl-N-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 54949774
N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine
CID 119926501
2-methyl-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]benzamide
CID 47053984
1-[(3-chloro-4-nitrophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 120841447

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-1-(4-methyl-3-nitrophenyl)piperidin-4-amine?
The IUPAC name of N-(cyclopropylmethyl)-1-(4-methyl-3-nitrophenyl)piperidin-4-amine (CID 115307590) is N-(cyclopropylmethyl)-1-(4-methyl-3-nitrophenyl)piperidin-4-amine.
What is the SMILES notation for N-(cyclopropylmethyl)-1-(4-methyl-3-nitrophenyl)piperidin-4-amine?
The canonical SMILES for N-(cyclopropylmethyl)-1-(4-methyl-3-nitrophenyl)piperidin-4-amine is Cc1ccc(N2CCC(NCC3CC3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(cyclopropylmethyl)-1-(4-methyl-3-nitrophenyl)piperidin-4-amine?
The InChIKey is UPSZYBHFAKVSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12-2-5-15(10-16(12)19(20)21)18-8-6-14(7-9-18)17-11-13-3-4-13/h2,5,10,13-14,17H,3-4,6-9,11H2,1H3.
What are the key properties of N-(cyclopropylmethyl)-1-(4-methyl-3-nitrophenyl)piperidin-4-amine?
N-(cyclopropylmethyl)-1-(4-methyl-3-nitrophenyl)piperidin-4-amine has a molecular weight of 289.38 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-1-(4-methyl-3-nitrophenyl)piperidin-4-amine is sourced from PubChem (CID 115307590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).