N-(furan-2-ylmethyl)-1-(3-nitrophenyl)methanamine;hydrochloride

C12H13ClN2O3 — CID 17331715

IUPACN-(furan-2-ylmethyl)-1-(3-nitrophenyl)methanamine;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(CNCc2ccco2)c1
InChIInChI=1S/C12H12N2O3.ClH/c15-14(16)11-4-1-3-10(7-11)8-13-9-12-5-2-6-17-12;/h1-7,13H,8-9H2;1H
InChIKeyKMQJHVWGXRBMJQ-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.90
Rot. Bonds5

About N-(furan-2-ylmethyl)-1-(3-nitrophenyl)methanamine;hydrochloride

N-(furan-2-ylmethyl)-1-(3-nitrophenyl)methanamine;hydrochloride (PubChem CID 17331715) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-(3-nitrophenyl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1-(3-nitrophenyl)methanamine;hydrochloride
PubChem CID17331715
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC NameN-(furan-2-ylmethyl)-1-(3-nitrophenyl)methanamine;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(CNCc2ccco2)c1
InChIInChI=1S/C12H12N2O3.ClH/c15-14(16)11-4-1-3-10(7-11)8-13-9-12-5-2-6-17-12;/h1-7,13H,8-9H2;1H
InChIKeyKMQJHVWGXRBMJQ-UHFFFAOYSA-N
XLogP2.90
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.90
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

N-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine
CID 62504349
1-(furan-2-yl)-2-[(3-nitrophenyl)methylamino]ethanol
CID 60760616
N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine
CID 43222583
5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608875
N-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 26027276
N-[(3,4-dibromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115693133
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline
CID 43720039
[2-[[(3-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 110906061
N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 61401551
N-[(4-bromo-3-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 103581646
[3-[(furan-2-ylmethylamino)methyl]phenyl] ethanesulfonate
CID 3545443

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1-(3-nitrophenyl)methanamine;hydrochloride?
The IUPAC name of N-(furan-2-ylmethyl)-1-(3-nitrophenyl)methanamine;hydrochloride (CID 17331715) is N-(furan-2-ylmethyl)-1-(3-nitrophenyl)methanamine;hydrochloride.
What is the SMILES notation for N-(furan-2-ylmethyl)-1-(3-nitrophenyl)methanamine;hydrochloride?
The canonical SMILES for N-(furan-2-ylmethyl)-1-(3-nitrophenyl)methanamine;hydrochloride is Cl.O=[N+]([O-])c1cccc(CNCc2ccco2)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-1-(3-nitrophenyl)methanamine;hydrochloride?
The InChIKey is KMQJHVWGXRBMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3.ClH/c15-14(16)11-4-1-3-10(7-11)8-13-9-12-5-2-6-17-12;/h1-7,13H,8-9H2;1H.
What are the key properties of N-(furan-2-ylmethyl)-1-(3-nitrophenyl)methanamine;hydrochloride?
N-(furan-2-ylmethyl)-1-(3-nitrophenyl)methanamine;hydrochloride has a molecular weight of 268.70 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-1-(3-nitrophenyl)methanamine;hydrochloride is sourced from PubChem (CID 17331715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).