1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride

C15H21Cl2N3O3 — CID 119594740

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)Cc2ccc([N+](=O)[O-])cc2Cl)C1.Cl
InChIInChI=1S/C15H20ClN3O3.ClH/c1-10(17)12-3-2-6-18(9-12)15(20)7-11-4-5-13(19(21)22)8-14(11)16;/h4-5,8,10,12H,2-3,6-7,9,17H2,1H3;1H
InChIKeyMNSFVXWVMWGDQH-UHFFFAOYSA-N
MW362.26 g/mol
LogP2.80
Rot. Bonds4

About 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride

1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride (PubChem CID 119594740) has the molecular formula C15H21Cl2N3O3 and a molecular weight of 362.26 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride
PubChem CID119594740
Molecular FormulaC15H21Cl2N3O3
Molecular Weight362.26 g/mol
Exact Mass361.10
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)Cc2ccc([N+](=O)[O-])cc2Cl)C1.Cl
InChIInChI=1S/C15H20ClN3O3.ClH/c1-10(17)12-3-2-6-18(9-12)15(20)7-11-4-5-13(19(21)22)8-14(11)16;/h4-5,8,10,12H,2-3,6-7,9,17H2,1H3;1H
InChIKeyMNSFVXWVMWGDQH-UHFFFAOYSA-N
XLogP2.80
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 52.80
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

2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026527
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
CID 119592640
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
CID 119436072
1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103976475
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
CID 119485212
2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 172639804
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone
CID 125147046
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride
CID 86777585
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-chlorophenyl)propan-1-one
CID 125146242
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride
CID 119593855
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone;hydrochloride
CID 119516648
[3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
CID 119596338

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride (CID 119594740) is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride is CC(N)C1CCCN(C(=O)Cc2ccc([N+](=O)[O-])cc2Cl)C1.Cl.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride?
The InChIKey is MNSFVXWVMWGDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3.ClH/c1-10(17)12-3-2-6-18(9-12)15(20)7-11-4-5-13(19(21)22)8-14(11)16;/h4-5,8,10,12H,2-3,6-7,9,17H2,1H3;1H.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride?
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride has a molecular weight of 362.26 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride is sourced from PubChem (CID 119594740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).