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

C16H21ClN2 — CID 106865909

IUPACN-[[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(Cc2ccc(C)cc2Cl)c1
InChIInChI=1S/C16H21ClN2/c1-3-7-18-10-14-6-8-19(11-14)12-15-5-4-13(2)9-16(15)17/h4-6,8-9,11,18H,3,7,10,12H2,1-2H3
InChIKeyLNNVXWQHFHPBFH-UHFFFAOYSA-N
MW276.81 g/mol
LogP4.00
Rot. Bonds6

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

N-[[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine (PubChem CID 106865909) has the molecular formula C16H21ClN2 and a molecular weight of 276.81 g/mol. Its IUPAC name is N-[[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
PubChem CID106865909
Molecular FormulaC16H21ClN2
Molecular Weight276.81 g/mol
Exact Mass276.14
IUPAC NameN-[[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(Cc2ccc(C)cc2Cl)c1
InChIInChI=1S/C16H21ClN2/c1-3-7-18-10-14-6-8-19(11-14)12-15-5-4-13(2)9-16(15)17/h4-6,8-9,11,18H,3,7,10,12H2,1-2H3
InChIKeyLNNVXWQHFHPBFH-UHFFFAOYSA-N
XLogP4.00
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-[(2-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66404531
N-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405935
N-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405540
N-[[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 105372657
N-[[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66406340
N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66406962
N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine
CID 66406611
N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 106869351
1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-3-yl]-N-methylmethanamine
CID 66404892
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 106865848
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 106865797
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine
CID 106865936

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine (CID 106865909) is N-[[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine is CCCNCc1ccn(Cc2ccc(C)cc2Cl)c1.
What is the InChIKey of N-[[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The InChIKey is LNNVXWQHFHPBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2/c1-3-7-18-10-14-6-8-19(11-14)12-15-5-4-13(2)9-16(15)17/h4-6,8-9,11,18H,3,7,10,12H2,1-2H3.
What are the key properties of N-[[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
N-[[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine has a molecular weight of 276.81 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 106865909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).