1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]propan-2-amine

C14H16ClN3O2 — CID 66399070

IUPAC1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]propan-2-amine
SMILESCC(N)Cc1ccn(Cc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C14H16ClN3O2/c1-10(16)6-11-4-5-17(8-11)9-12-2-3-13(18(19)20)7-14(12)15/h2-5,7-8,10H,6,9,16H2,1H3
InChIKeyKBANAKQUCFZJPY-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.99
Rot. Bonds5

About 1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]propan-2-amine

1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]propan-2-amine (PubChem CID 66399070) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]propan-2-amine.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]propan-2-amine
PubChem CID66399070
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]propan-2-amine
SMILESCC(N)Cc1ccn(Cc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C14H16ClN3O2/c1-10(16)6-11-4-5-17(8-11)9-12-2-3-13(18(19)20)7-14(12)15/h2-5,7-8,10H,6,9,16H2,1H3
InChIKeyKBANAKQUCFZJPY-UHFFFAOYSA-N
XLogP2.99
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.99
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

1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]propan-2-amine
CID 66397357
1-[(2-chloro-4-nitrophenyl)methyl]pyrrole
CID 63811596
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-amine
CID 63196953
[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
CID 79108636
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-3-yl]-N-methylmethanamine
CID 66403883
N-[[1-[(2-chloro-4-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine
CID 106719409
1-(2-chloro-4-nitrophenyl)pentan-2-amine
CID 63196335
1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-3-yl]propan-2-amine
CID 66404476
1-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]propan-2-amine
CID 66404482
4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine
CID 66234620
1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103976475

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]propan-2-amine?
The IUPAC name of 1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]propan-2-amine (CID 66399070) is 1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]propan-2-amine.
What is the SMILES notation for 1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]propan-2-amine?
The canonical SMILES for 1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]propan-2-amine is CC(N)Cc1ccn(Cc2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of 1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]propan-2-amine?
The InChIKey is KBANAKQUCFZJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-10(16)6-11-4-5-17(8-11)9-12-2-3-13(18(19)20)7-14(12)15/h2-5,7-8,10H,6,9,16H2,1H3.
What are the key properties of 1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]propan-2-amine?
1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]propan-2-amine has a molecular weight of 293.75 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]propan-2-amine is sourced from PubChem (CID 66399070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).