N-[[3-(2,3,5,6-tetrachlorophenyl)phenyl]methyl]propan-1-amine

C16H15Cl4N — CID 63424827

IUPACN-[[3-(2,3,5,6-tetrachlorophenyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1
InChIInChI=1S/C16H15Cl4N/c1-2-6-21-9-10-4-3-5-11(7-10)14-15(19)12(17)8-13(18)16(14)20/h3-5,7-8,21H,2,6,9H2,1H3
InChIKeyMQMNYMBHKGNQSE-UHFFFAOYSA-N
MW363.12 g/mol
LogP6.47
Rot. Bonds5

About N-[[3-(2,3,5,6-tetrachlorophenyl)phenyl]methyl]propan-1-amine

N-[[3-(2,3,5,6-tetrachlorophenyl)phenyl]methyl]propan-1-amine (PubChem CID 63424827) has the molecular formula C16H15Cl4N and a molecular weight of 363.12 g/mol. Its IUPAC name is N-[[3-(2,3,5,6-tetrachlorophenyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(2,3,5,6-tetrachlorophenyl)phenyl]methyl]propan-1-amine
PubChem CID63424827
Molecular FormulaC16H15Cl4N
Molecular Weight363.12 g/mol
Exact Mass361.00
IUPAC NameN-[[3-(2,3,5,6-tetrachlorophenyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1
InChIInChI=1S/C16H15Cl4N/c1-2-6-21-9-10-4-3-5-11(7-10)14-15(19)12(17)8-13(18)16(14)20/h3-5,7-8,21H,2,6,9H2,1H3
InChIKeyMQMNYMBHKGNQSE-UHFFFAOYSA-N
XLogP6.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.12
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine
CID 105350076
N-[[3-(2,4,6-trimethylphenyl)phenyl]methyl]propan-1-amine
CID 63424520
N-[[3-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine
CID 107360611
N-[(3,5-dichloro-4-phenylphenyl)methyl]propan-1-amine
CID 134812598
N-[[3-(2,3-dimethylphenyl)phenyl]methyl]propan-1-amine
CID 63424448
N-[[4-(3-propylphenyl)phenyl]methyl]propan-1-amine
CID 116545296
3-(propylaminomethyl)phenol
CID 10725714
N-[(3-phenylphenyl)methyl]butan-1-amine
CID 143730609
N-[[4-(2,3-dichlorophenyl)phenyl]methyl]propan-1-amine
CID 63423947
N-[[3-(2,3-dihydro-1H-inden-5-yl)phenyl]methyl]propan-1-amine
CID 63428115
N-[[3-(2-methoxyphenyl)phenyl]methyl]propan-1-amine
CID 54911743
N-[[3-(2-chlorophenoxy)phenyl]methyl]propan-1-amine
CID 63944074

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,3,5,6-tetrachlorophenyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(2,3,5,6-tetrachlorophenyl)phenyl]methyl]propan-1-amine (CID 63424827) is N-[[3-(2,3,5,6-tetrachlorophenyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(2,3,5,6-tetrachlorophenyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(2,3,5,6-tetrachlorophenyl)phenyl]methyl]propan-1-amine is CCCNCc1cccc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1.
What is the InChIKey of N-[[3-(2,3,5,6-tetrachlorophenyl)phenyl]methyl]propan-1-amine?
The InChIKey is MQMNYMBHKGNQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl4N/c1-2-6-21-9-10-4-3-5-11(7-10)14-15(19)12(17)8-13(18)16(14)20/h3-5,7-8,21H,2,6,9H2,1H3.
What are the key properties of N-[[3-(2,3,5,6-tetrachlorophenyl)phenyl]methyl]propan-1-amine?
N-[[3-(2,3,5,6-tetrachlorophenyl)phenyl]methyl]propan-1-amine has a molecular weight of 363.12 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,3,5,6-tetrachlorophenyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63424827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).