N-[[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]ethanamine

C16H25N3O2 — CID 63847296

IUPACN-[[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]ethanamine
SMILESCCNCC1CCCCN1Cc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C16H25N3O2/c1-3-17-11-15-8-4-5-10-18(15)12-14-7-6-9-16(13(14)2)19(20)21/h6-7,9,15,17H,3-5,8,10-12H2,1-2H3
InChIKeyZWRPNWRHMGEGSN-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.87
Rot. Bonds6

About N-[[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]ethanamine

N-[[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]ethanamine (PubChem CID 63847296) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]ethanamine
PubChem CID63847296
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-[[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]ethanamine
SMILESCCNCC1CCCCN1Cc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C16H25N3O2/c1-3-17-11-15-8-4-5-10-18(15)12-14-7-6-9-16(13(14)2)19(20)21/h6-7,9,15,17H,3-5,8,10-12H2,1-2H3
InChIKeyZWRPNWRHMGEGSN-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
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-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563174
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-[[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]methyl]ethanamine
CID 104792400
[1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637573
N-[[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]ethanamine
CID 55092410
2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443984
methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 78920344
N-[(1-methylpiperidin-2-yl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63061772
2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline
CID 107350677
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908405
N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]ethanamine
CID 94499350

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]ethanamine (CID 63847296) is N-[[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]ethanamine is CCNCC1CCCCN1Cc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-[[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]ethanamine?
The InChIKey is ZWRPNWRHMGEGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-17-11-15-8-4-5-10-18(15)12-14-7-6-9-16(13(14)2)19(20)21/h6-7,9,15,17H,3-5,8,10-12H2,1-2H3.
What are the key properties of N-[[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]ethanamine?
N-[[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]ethanamine has a molecular weight of 291.39 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]ethanamine is sourced from PubChem (CID 63847296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).