3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride

C18H24ClN3O2S — CID 120782272

IUPAC3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride
SMILESCC1(C)CN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CCC1N.Cl
InChIInChI=1S/C18H23N3O2S.ClH/c1-18(2)12-20(10-9-17(18)19)11-13-7-8-16(24-13)14-5-3-4-6-15(14)21(22)23;/h3-8,17H,9-12,19H2,1-2H3;1H
InChIKeyWYFBXRZJMPUZQA-UHFFFAOYSA-N
MW381.93 g/mol
LogP4.30
Rot. Bonds4

About 3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride

3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride (PubChem CID 120782272) has the molecular formula C18H24ClN3O2S and a molecular weight of 381.93 g/mol. Its IUPAC name is 3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride
PubChem CID120782272
Molecular FormulaC18H24ClN3O2S
Molecular Weight381.93 g/mol
Exact Mass381.13
IUPAC Name3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride
SMILESCC1(C)CN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CCC1N.Cl
InChIInChI=1S/C18H23N3O2S.ClH/c1-18(2)12-20(10-9-17(18)19)11-13-7-8-16(24-13)14-5-3-4-6-15(14)21(22)23;/h3-8,17H,9-12,19H2,1-2H3;1H
InChIKeyWYFBXRZJMPUZQA-UHFFFAOYSA-N
XLogP4.30
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.93
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3,3-dimethyl-1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-amine;hydrochloride
CID 120782200
1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol
CID 110022549
2-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]-2,8-diazaspiro[4.5]decane
CID 120907511
1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 122046714
(2R)-2-amino-1-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119856097
3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid
CID 119134740
5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid
CID 122125407
1-[(2-ethylphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 114267620
3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine
CID 120781639
3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride
CID 120776219
1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781712
3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride
CID 120774908

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride?
The IUPAC name of 3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride (CID 120782272) is 3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride.
What is the SMILES notation for 3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride?
The canonical SMILES for 3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride is CC1(C)CN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CCC1N.Cl.
What is the InChIKey of 3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride?
The InChIKey is WYFBXRZJMPUZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S.ClH/c1-18(2)12-20(10-9-17(18)19)11-13-7-8-16(24-13)14-5-3-4-6-15(14)21(22)23;/h3-8,17H,9-12,19H2,1-2H3;1H.
What are the key properties of 3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride?
3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride has a molecular weight of 381.93 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride is sourced from PubChem (CID 120782272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).