N-[(4-bromo-2-chlorophenyl)methyl]octan-4-amine

C15H23BrClN — CID 114138050

IUPACN-[(4-bromo-2-chlorophenyl)methyl]octan-4-amine
SMILESCCCCC(CCC)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C15H23BrClN/c1-3-5-7-14(6-4-2)18-11-12-8-9-13(16)10-15(12)17/h8-10,14,18H,3-7,11H2,1-2H3
InChIKeySCAIHCKANOHGHO-UHFFFAOYSA-N
MW332.71 g/mol
LogP5.55
Rot. Bonds8

About N-[(4-bromo-2-chlorophenyl)methyl]octan-4-amine

N-[(4-bromo-2-chlorophenyl)methyl]octan-4-amine (PubChem CID 114138050) has the molecular formula C15H23BrClN and a molecular weight of 332.71 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]octan-4-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)methyl]octan-4-amine
PubChem CID114138050
Molecular FormulaC15H23BrClN
Molecular Weight332.71 g/mol
Exact Mass331.07
IUPAC NameN-[(4-bromo-2-chlorophenyl)methyl]octan-4-amine
SMILESCCCCC(CCC)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C15H23BrClN/c1-3-5-7-14(6-4-2)18-11-12-8-9-13(16)10-15(12)17/h8-10,14,18H,3-7,11H2,1-2H3
InChIKeySCAIHCKANOHGHO-UHFFFAOYSA-N
XLogP5.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.71
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-bromo-4-fluorophenyl)methyl]octan-4-amine
CID 106023088
3-bromo-4-[(octan-4-ylamino)methyl]benzoic acid
CID 106019961
(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine
CID 97357838
1-(4-bromo-2-chlorophenyl)octan-2-ylhydrazine
CID 105335285
N-[(4-bromo-2-chlorophenyl)methyl]-1-chloro-3-methoxypropan-2-amine
CID 106180570
N-[(2-bromo-5-methoxyphenyl)methyl]octan-4-amine
CID 106023506
1-(4-bromo-2-chlorophenyl)-3-ethyl-N-propylheptan-2-amine
CID 105037738
(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol
CID 114986509
2-[(4-bromo-2-chlorophenyl)methylamino]-N-propylpropanamide
CID 113242861
2-amino-N-[(4-bromo-2-chlorophenyl)methyl]pentanamide;hydrochloride
CID 119306106
1-bromo-N-[(2-chloro-4-methylphenyl)methyl]pentan-3-amine
CID 106869904
N-[(3-chloro-4-methoxyphenyl)methyl]octan-4-amine
CID 106023567

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]octan-4-amine?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]octan-4-amine (CID 114138050) is N-[(4-bromo-2-chlorophenyl)methyl]octan-4-amine.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)methyl]octan-4-amine?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]octan-4-amine is CCCCC(CCC)NCc1ccc(Br)cc1Cl.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)methyl]octan-4-amine?
The InChIKey is SCAIHCKANOHGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrClN/c1-3-5-7-14(6-4-2)18-11-12-8-9-13(16)10-15(12)17/h8-10,14,18H,3-7,11H2,1-2H3.
What are the key properties of N-[(4-bromo-2-chlorophenyl)methyl]octan-4-amine?
N-[(4-bromo-2-chlorophenyl)methyl]octan-4-amine has a molecular weight of 332.71 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)methyl]octan-4-amine is sourced from PubChem (CID 114138050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).