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

C16H25N3O2 — CID 63847849

IUPACN-[[1-[(3-nitrophenyl)methyl]piperidin-2-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCCN1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O2/c1-13(2)17-11-16-7-3-4-9-18(16)12-14-6-5-8-15(10-14)19(20)21/h5-6,8,10,13,16-17H,3-4,7,9,11-12H2,1-2H3
InChIKeyTWIJTEYARAWRBS-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.95
Rot. Bonds6

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

N-[[1-[(3-nitrophenyl)methyl]piperidin-2-yl]methyl]propan-2-amine (PubChem CID 63847849) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[[1-[(3-nitrophenyl)methyl]piperidin-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(3-nitrophenyl)methyl]piperidin-2-yl]methyl]propan-2-amine
PubChem CID63847849
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-[[1-[(3-nitrophenyl)methyl]piperidin-2-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCCN1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O2/c1-13(2)17-11-16-7-3-4-9-18(16)12-14-6-5-8-15(10-14)19(20)21/h5-6,8,10,13,16-17H,3-4,7,9,11-12H2,1-2H3
InChIKeyTWIJTEYARAWRBS-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
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'}

Analyze N-[[1-[(3-nitrophenyl)methyl]piperidin-2-yl]methyl]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-[(3-methoxyphenyl)methyl]piperidin-2-yl]methyl]propan-2-amine
CID 62581473
methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115279194
methyl (2R)-1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833827
2-fluoro-5-[[2-[(propan-2-ylamino)methyl]piperidin-1-yl]methyl]benzonitrile
CID 107887854
2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine
CID 86953336
N-[[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-2-amine
CID 62581436
N-[[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methyl]propan-2-amine
CID 62580182
N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119918159
2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine
CID 46266484
N-[3-(2-ethylpiperidin-1-yl)propyl]-1-(3-nitrophenyl)methanesulfonamide
CID 132762139
N-[(1-benzylpiperidin-2-yl)methyl]-4,5-dimethyl-2-nitroaniline
CID 66889253
1-[1-[(3-methoxyphenyl)methyl]piperidin-2-yl]-N-methylmethanamine
CID 55138843

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-nitrophenyl)methyl]piperidin-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(3-nitrophenyl)methyl]piperidin-2-yl]methyl]propan-2-amine (CID 63847849) is N-[[1-[(3-nitrophenyl)methyl]piperidin-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(3-nitrophenyl)methyl]piperidin-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(3-nitrophenyl)methyl]piperidin-2-yl]methyl]propan-2-amine is CC(C)NCC1CCCCN1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[1-[(3-nitrophenyl)methyl]piperidin-2-yl]methyl]propan-2-amine?
The InChIKey is TWIJTEYARAWRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13(2)17-11-16-7-3-4-9-18(16)12-14-6-5-8-15(10-14)19(20)21/h5-6,8,10,13,16-17H,3-4,7,9,11-12H2,1-2H3.
What are the key properties of N-[[1-[(3-nitrophenyl)methyl]piperidin-2-yl]methyl]propan-2-amine?
N-[[1-[(3-nitrophenyl)methyl]piperidin-2-yl]methyl]propan-2-amine has a molecular weight of 291.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-nitrophenyl)methyl]piperidin-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 63847849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).