4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid

C18H20BrNO2 — CID 120512028

IUPAC4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NCc1ccc(Br)cc1
InChIInChI=1S/C18H20BrNO2/c19-16-8-6-15(7-9-16)13-20-17(10-11-18(21)22)12-14-4-2-1-3-5-14/h1-9,17,20H,10-13H2,(H,21,22)
InChIKeyBCQYOLQBUHNWMH-UHFFFAOYSA-N
MW362.27 g/mol
LogP4.01
Rot. Bonds8

About 4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid

4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid (PubChem CID 120512028) has the molecular formula C18H20BrNO2 and a molecular weight of 362.27 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid
PubChem CID120512028
Molecular FormulaC18H20BrNO2
Molecular Weight362.27 g/mol
Exact Mass361.07
IUPAC Name4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NCc1ccc(Br)cc1
InChIInChI=1S/C18H20BrNO2/c19-16-8-6-15(7-9-16)13-20-17(10-11-18(21)22)12-14-4-2-1-3-5-14/h1-9,17,20H,10-13H2,(H,21,22)
InChIKeyBCQYOLQBUHNWMH-UHFFFAOYSA-N
XLogP4.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[4-(2-methylpropyl)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511992
4-[(4-cyclopropylphenyl)methylamino]-5-phenylpentanoic acid
CID 122045700
4-[[4-(methylcarbamoyl)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511914
4-[[4-(difluoromethoxy)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511928
5-phenyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)pentanoic acid
CID 122045767
4-[(3-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511853
4-[(4-chloro-3-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 120512052
4-[(4-fluoro-3-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 120511962
4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 122045862
4-[(3,4-dimethoxyphenyl)methylamino]-5-phenylpentanoic acid
CID 120511858
4-[(2-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511981
4-[[3-(difluoromethoxy)phenyl]methylamino]-5-phenylpentanoic acid
CID 120512041

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid (CID 120512028) is 4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid is O=C(O)CCC(Cc1ccccc1)NCc1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid?
The InChIKey is BCQYOLQBUHNWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2/c19-16-8-6-15(7-9-16)13-20-17(10-11-18(21)22)12-14-4-2-1-3-5-14/h1-9,17,20H,10-13H2,(H,21,22).
What are the key properties of 4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid?
4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid has a molecular weight of 362.27 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 120512028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).