N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride

C17H21Cl2N3O2S — CID 162716570

IUPACN-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)C[C@@H]2CCNC2)s1
InChIInChI=1S/C17H20ClN3O2S.ClH/c18-15-3-1-13(2-4-15)10-20(11-14-7-8-19-9-14)12-16-5-6-17(24-16)21(22)23;/h1-6,14,19H,7-12H2;1H/t14-;/m1./s1
InChIKeyJCLWTTWOCLKEAB-PFEQFJNWSA-N
MW402.35 g/mol
LogP4.34
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride

N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 162716570) has the molecular formula C17H21Cl2N3O2S and a molecular weight of 402.35 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID162716570
Molecular FormulaC17H21Cl2N3O2S
Molecular Weight402.35 g/mol
Exact Mass401.07
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)C[C@@H]2CCNC2)s1
InChIInChI=1S/C17H20ClN3O2S.ClH/c18-15-3-1-13(2-4-15)10-20(11-14-7-8-19-9-14)12-16-5-6-17(24-16)21(22)23;/h1-6,14,19H,7-12H2;1H/t14-;/m1./s1
InChIKeyJCLWTTWOCLKEAB-PFEQFJNWSA-N
XLogP4.34
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 54.34
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

N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 164899978
N-[(4-chlorophenyl)methyl]-N-(pyrrolidin-3-ylmethyl)ethanamine
CID 23137005
N-[(4-chlorophenyl)methyl]-3-methyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine
CID 71682483
N-(1,3-benzoxazol-2-ylmethyl)-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 71505868
N-benzyl-N-[(2,4-dichlorophenyl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine
CID 11674680
N-benzyl-N-[[(3S)-pyrrolidin-3-yl]methyl]ethanamine
CID 86323590
N-[(4-chlorophenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine;hydrochloride
CID 119930119
1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]-N-[(3-phenylmethoxyphenyl)methyl]methanamine
CID 71506796
N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 71506797
5-nitro-N-(2-pyrrolidin-3-ylethyl)thiophene-2-carboxamide;hydrochloride
CID 119537746
2-[(4-chlorophenyl)methyl-(piperidin-4-ylmethyl)amino]-N-(2-fluorophenyl)acetamide
CID 119930491
N-[(4-fluorophenyl)methyl]-N-methyl-1-pyrrolidin-3-ylmethanamine
CID 19358411

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride (CID 162716570) is N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride is Cl.O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)C[C@@H]2CCNC2)s1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is JCLWTTWOCLKEAB-PFEQFJNWSA-N. The full InChI is InChI=1S/C17H20ClN3O2S.ClH/c18-15-3-1-13(2-4-15)10-20(11-14-7-8-19-9-14)12-16-5-6-17(24-16)21(22)23;/h1-6,14,19H,7-12H2;1H/t14-;/m1./s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride?
N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 402.35 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 162716570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).