N-[(4-chlorophenyl)methyl]-3-methyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine

C17H21ClN2O2S — CID 71682483

IUPACN-[(4-chlorophenyl)methyl]-3-methyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine
SMILESCC(C)CCN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C17H21ClN2O2S/c1-13(2)9-10-19(11-14-3-5-15(18)6-4-14)12-16-7-8-17(23-16)20(21)22/h3-8,13H,9-12H2,1-2H3
InChIKeyHNIOGTOITSTWDU-UHFFFAOYSA-N
MW352.89 g/mol
LogP5.36
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-3-methyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine

N-[(4-chlorophenyl)methyl]-3-methyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine (PubChem CID 71682483) has the molecular formula C17H21ClN2O2S and a molecular weight of 352.89 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-methyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-methyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine
PubChem CID71682483
Molecular FormulaC17H21ClN2O2S
Molecular Weight352.89 g/mol
Exact Mass352.10
IUPAC NameN-[(4-chlorophenyl)methyl]-3-methyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine
SMILESCC(C)CCN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C17H21ClN2O2S/c1-13(2)9-10-19(11-14-3-5-15(18)6-4-14)12-16-7-8-17(23-16)20(21)22/h3-8,13H,9-12H2,1-2H3
InChIKeyHNIOGTOITSTWDU-UHFFFAOYSA-N
XLogP5.36
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.89
LogP ≤ 55.36
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-methyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-methyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine (CID 71682483) is N-[(4-chlorophenyl)methyl]-3-methyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-methyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-methyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine is CC(C)CCN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-methyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine?
The InChIKey is HNIOGTOITSTWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2S/c1-13(2)9-10-19(11-14-3-5-15(18)6-4-14)12-16-7-8-17(23-16)20(21)22/h3-8,13H,9-12H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-3-methyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine?
N-[(4-chlorophenyl)methyl]-3-methyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine has a molecular weight of 352.89 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-methyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine is sourced from PubChem (CID 71682483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).