2-[[3-[(5-bromo-2-propoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid

C18H27BrN2O3 — CID 122042577

IUPAC2-[[3-[(5-bromo-2-propoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCCOc1ccc(Br)cc1CNC1CC(N(CC)CC(=O)O)C1
InChIInChI=1S/C18H27BrN2O3/c1-3-7-24-17-6-5-14(19)8-13(17)11-20-15-9-16(10-15)21(4-2)12-18(22)23/h5-6,8,15-16,20H,3-4,7,9-12H2,1-2H3,(H,22,23)
InChIKeyOLRBLAFHVAKMHP-UHFFFAOYSA-N
MW399.33 g/mol
LogP3.27
Rot. Bonds10

About 2-[[3-[(5-bromo-2-propoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[(5-bromo-2-propoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122042577) has the molecular formula C18H27BrN2O3 and a molecular weight of 399.33 g/mol. Its IUPAC name is 2-[[3-[(5-bromo-2-propoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(5-bromo-2-propoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122042577
Molecular FormulaC18H27BrN2O3
Molecular Weight399.33 g/mol
Exact Mass398.12
IUPAC Name2-[[3-[(5-bromo-2-propoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCCOc1ccc(Br)cc1CNC1CC(N(CC)CC(=O)O)C1
InChIInChI=1S/C18H27BrN2O3/c1-3-7-24-17-6-5-14(19)8-13(17)11-20-15-9-16(10-15)21(4-2)12-18(22)23/h5-6,8,15-16,20H,3-4,7,9-12H2,1-2H3,(H,22,23)
InChIKeyOLRBLAFHVAKMHP-UHFFFAOYSA-N
XLogP3.27
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[(5-bromo-2-methoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042399
2-[ethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042318
N-[(5-bromo-2-propoxyphenyl)methyl]-3-methylcyclopentan-1-amine
CID 114544000
2-[[3-[(3,4-dimethoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042559
N-[(5-bromo-2-propoxyphenyl)methyl]-3-methoxycyclopentan-1-amine
CID 103081811
2-[ethyl-[3-[(4-methoxy-3-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042229
2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042225
2-[[3-[[3-(3-bromophenyl)cyclobutyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122042438
2-[[3-[(5-bromo-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042657
2-[[3-[(2-chloro-6-ethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042412
2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041512
N-[[5-bromo-2-(2-butoxyethoxy)phenyl]methyl]cyclopropanamine
CID 61482948

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(5-bromo-2-propoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[(5-bromo-2-propoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid (CID 122042577) is 2-[[3-[(5-bromo-2-propoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(5-bromo-2-propoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[(5-bromo-2-propoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid is CCCOc1ccc(Br)cc1CNC1CC(N(CC)CC(=O)O)C1.
What is the InChIKey of 2-[[3-[(5-bromo-2-propoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is OLRBLAFHVAKMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O3/c1-3-7-24-17-6-5-14(19)8-13(17)11-20-15-9-16(10-15)21(4-2)12-18(22)23/h5-6,8,15-16,20H,3-4,7,9-12H2,1-2H3,(H,22,23).
What are the key properties of 2-[[3-[(5-bromo-2-propoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[(5-bromo-2-propoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 399.33 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(5-bromo-2-propoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122042577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).