N-[(3-nitrophenyl)methyl]piperidin-3-amine

C12H17N3O2 — CID 55083688

IUPACN-[(3-nitrophenyl)methyl]piperidin-3-amine
SMILESO=[N+]([O-])c1cccc(CNC2CCCNC2)c1
InChIInChI=1S/C12H17N3O2/c16-15(17)12-5-1-3-10(7-12)8-14-11-4-2-6-13-9-11/h1,3,5,7,11,13-14H,2,4,6,8-9H2
InChIKeyNXWRFVMLKHKYEL-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.44
Rot. Bonds4

About N-[(3-nitrophenyl)methyl]piperidin-3-amine

N-[(3-nitrophenyl)methyl]piperidin-3-amine (PubChem CID 55083688) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]piperidin-3-amine.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]piperidin-3-amine
PubChem CID55083688
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-[(3-nitrophenyl)methyl]piperidin-3-amine
SMILESO=[N+]([O-])c1cccc(CNC2CCCNC2)c1
InChIInChI=1S/C12H17N3O2/c16-15(17)12-5-1-3-10(7-12)8-14-11-4-2-6-13-9-11/h1,3,5,7,11,13-14H,2,4,6,8-9H2
InChIKeyNXWRFVMLKHKYEL-UHFFFAOYSA-N
XLogP1.44
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.44
H-Bond Donors ≤ 52
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-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
CID 17367766
4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 28615203
1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040610
4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one
CID 114155136
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259
N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 43434614
4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide
CID 62505759
2-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 62367003
N-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine
CID 62505212
1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea
CID 95400189
N-[[3-(3-nitrophenoxy)phenyl]methyl]cyclopropanamine
CID 63942130
N-[(3-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752134

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]piperidin-3-amine?
The IUPAC name of N-[(3-nitrophenyl)methyl]piperidin-3-amine (CID 55083688) is N-[(3-nitrophenyl)methyl]piperidin-3-amine.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]piperidin-3-amine?
The canonical SMILES for N-[(3-nitrophenyl)methyl]piperidin-3-amine is O=[N+]([O-])c1cccc(CNC2CCCNC2)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]piperidin-3-amine?
The InChIKey is NXWRFVMLKHKYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-15(17)12-5-1-3-10(7-12)8-14-11-4-2-6-13-9-11/h1,3,5,7,11,13-14H,2,4,6,8-9H2.
What are the key properties of N-[(3-nitrophenyl)methyl]piperidin-3-amine?
N-[(3-nitrophenyl)methyl]piperidin-3-amine has a molecular weight of 235.29 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]piperidin-3-amine is sourced from PubChem (CID 55083688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).