N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine

C15H19ClN2 — CID 42761700

IUPACN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cccn1Cc1cccc(Cl)c1
InChIInChI=1S/C15H19ClN2/c1-2-8-17-11-15-7-4-9-18(15)12-13-5-3-6-14(16)10-13/h3-7,9-10,17H,2,8,11-12H2,1H3
InChIKeyLJBMDDUXBUVCBR-UHFFFAOYSA-N
MW262.78 g/mol
LogP3.69
Rot. Bonds6

About N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine (PubChem CID 42761700) has the molecular formula C15H19ClN2 and a molecular weight of 262.78 g/mol. Its IUPAC name is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
PubChem CID42761700
Molecular FormulaC15H19ClN2
Molecular Weight262.78 g/mol
Exact Mass262.12
IUPAC NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cccn1Cc1cccc(Cl)c1
InChIInChI=1S/C15H19ClN2/c1-2-8-17-11-15-7-4-9-18(15)12-13-5-3-6-14(16)10-13/h3-7,9-10,17H,2,8,11-12H2,1H3
InChIKeyLJBMDDUXBUVCBR-UHFFFAOYSA-N
XLogP3.69
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine (CID 42761700) is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine is CCCNCc1cccn1Cc1cccc(Cl)c1.
What is the InChIKey of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
The InChIKey is LJBMDDUXBUVCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2/c1-2-8-17-11-15-7-4-9-18(15)12-13-5-3-6-14(16)10-13/h3-7,9-10,17H,2,8,11-12H2,1H3.
What are the key properties of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine has a molecular weight of 262.78 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 42761700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).