N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine

C15H22ClN3O2 — CID 79555368

IUPACN-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22ClN3O2/c1-2-17-10-12-5-7-18(8-6-12)11-13-9-14(16)3-4-15(13)19(20)21/h3-4,9,12,17H,2,5-8,10-11H2,1H3
InChIKeyANXCURSCQVLFHS-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.07
Rot. Bonds6

About N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine

N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine (PubChem CID 79555368) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
PubChem CID79555368
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC NameN-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22ClN3O2/c1-2-17-10-12-5-7-18(8-6-12)11-13-9-14(16)3-4-15(13)19(20)21/h3-4,9,12,17H,2,5-8,10-11H2,1H3
InChIKeyANXCURSCQVLFHS-UHFFFAOYSA-N
XLogP3.07
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.07
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-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine 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-[(2-bromo-5-chlorophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 80551575
4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine
CID 753940
1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489
N-[[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 81490395
1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114511012
1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol
CID 80701975
1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine
CID 79867382
N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 119927956
1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-3-amine
CID 79580403
2,4-dichloro-6-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]phenol
CID 80551519
1-[(5-chloro-2-nitrophenyl)methyl]-N,4-dimethylpiperidin-4-amine
CID 115305464
N-[[1-[(2,5-dichlorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 65318072

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine (CID 79555368) is N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine is CCNCC1CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine?
The InChIKey is ANXCURSCQVLFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-2-17-10-12-5-7-18(8-6-12)11-13-9-14(16)3-4-15(13)19(20)21/h3-4,9,12,17H,2,5-8,10-11H2,1H3.
What are the key properties of N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine?
N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine has a molecular weight of 311.81 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 79555368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).