1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride

C14H21Cl2N3O2 — CID 120838115

IUPAC1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCN(Cc2ccc([N+](=O)[O-])c(Cl)c2)CC1.Cl
InChIInChI=1S/C14H20ClN3O2.ClH/c1-10(16)12-4-6-17(7-5-12)9-11-2-3-14(18(19)20)13(15)8-11;/h2-3,8,10,12H,4-7,9,16H2,1H3;1H
InChIKeySPEGUACUFQKKPS-UHFFFAOYSA-N
MW334.25 g/mol
LogP3.23
Rot. Bonds4

About 1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride

1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride (PubChem CID 120838115) has the molecular formula C14H21Cl2N3O2 and a molecular weight of 334.25 g/mol. Its IUPAC name is 1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
PubChem CID120838115
Molecular FormulaC14H21Cl2N3O2
Molecular Weight334.25 g/mol
Exact Mass333.10
IUPAC Name1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCN(Cc2ccc([N+](=O)[O-])c(Cl)c2)CC1.Cl
InChIInChI=1S/C14H20ClN3O2.ClH/c1-10(16)12-4-6-17(7-5-12)9-11-2-3-14(18(19)20)13(15)8-11;/h2-3,8,10,12H,4-7,9,16H2,1H3;1H
InChIKeySPEGUACUFQKKPS-UHFFFAOYSA-N
XLogP3.23
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 53.23
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-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920498
1-[(3-chloro-4-nitrophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 120841447
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethanamine
CID 63596526
[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 120836640
1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120840154
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]ethanamine
CID 55216872
1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968007
(3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 75509507
1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103976475
1-[1-[(2,5-dichlorophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920676
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 113360661
methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120843335

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride (CID 120838115) is 1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride is CC(N)C1CCN(Cc2ccc([N+](=O)[O-])c(Cl)c2)CC1.Cl.
What is the InChIKey of 1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride?
The InChIKey is SPEGUACUFQKKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2.ClH/c1-10(16)12-4-6-17(7-5-12)9-11-2-3-14(18(19)20)13(15)8-11;/h2-3,8,10,12H,4-7,9,16H2,1H3;1H.
What are the key properties of 1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride?
1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride has a molecular weight of 334.25 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride is sourced from PubChem (CID 120838115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).