N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]butan-1-amine

C20H26BCl2NO — CID 10156477

IUPACN-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]butan-1-amine
SMILESCCCCNCCOB(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C20H26BCl2NO/c1-4-5-10-24-11-12-25-21(17-8-6-15(2)19(22)13-17)18-9-7-16(3)20(23)14-18/h6-9,13-14,24H,4-5,10-12H2,1-3H3
InChIKeyPEJQNVKUZQDVTK-UHFFFAOYSA-N
MW378.15 g/mol
LogP4.12
Rot. Bonds9

About N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]butan-1-amine

N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]butan-1-amine (PubChem CID 10156477) has the molecular formula C20H26BCl2NO and a molecular weight of 378.15 g/mol. Its IUPAC name is N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]butan-1-amine
PubChem CID10156477
Molecular FormulaC20H26BCl2NO
Molecular Weight378.15 g/mol
Exact Mass377.15
IUPAC NameN-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]butan-1-amine
SMILESCCCCNCCOB(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C20H26BCl2NO/c1-4-5-10-24-11-12-25-21(17-8-6-15(2)19(22)13-17)18-9-7-16(3)20(23)14-18/h6-9,13-14,24H,4-5,10-12H2,1-3H3
InChIKeyPEJQNVKUZQDVTK-UHFFFAOYSA-N
XLogP4.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.15
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Bis[4-chloro-3-(trifluoromethyl)phenyl]boranyloxyethanamine
CID 10202952
4-(2-chlorophenyl)-3-(3-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine
CID 70336294
3-(2-chloro-4-fluorophenyl)-N-(2-methoxyethyl)propan-1-amine
CID 62603480
3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)propan-1-amine
CID 62604036
N-[[1-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine
CID 63507149
N-[[1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methyl]-2-methoxyethanamine
CID 63508186
4-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine
CID 64207828
4-(2-chloro-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine
CID 64503054
3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
CID 79337592
2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)butan-1-amine
CID 79339320
2-[(2-chloro-6-fluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79347223
5-(2-chloro-4-fluorophenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 79599705

Frequently Asked Questions

What is the IUPAC name of N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]butan-1-amine?
The IUPAC name of N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]butan-1-amine (CID 10156477) is N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]butan-1-amine.
What is the SMILES notation for N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]butan-1-amine?
The canonical SMILES for N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]butan-1-amine is CCCCNCCOB(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1.
What is the InChIKey of N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]butan-1-amine?
The InChIKey is PEJQNVKUZQDVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BCl2NO/c1-4-5-10-24-11-12-25-21(17-8-6-15(2)19(22)13-17)18-9-7-16(3)20(23)14-18/h6-9,13-14,24H,4-5,10-12H2,1-3H3.
What are the key properties of N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]butan-1-amine?
N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]butan-1-amine has a molecular weight of 378.15 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bis(3-chloro-4-methylphenyl)boranyloxyethyl]butan-1-amine is sourced from PubChem (CID 10156477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).