5-bromo-2-[5-(diethylamino)pentan-2-ylamino]benzoic acid

C16H25BrN2O2 — CID 114895437

IUPAC5-bromo-2-[5-(diethylamino)pentan-2-ylamino]benzoic acid
SMILESCCN(CC)CCCC(C)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C16H25BrN2O2/c1-4-19(5-2)10-6-7-12(3)18-15-9-8-13(17)11-14(15)16(20)21/h8-9,11-12,18H,4-7,10H2,1-3H3,(H,20,21)
InChIKeyRPVWQTQOPGKXDH-UHFFFAOYSA-N
MW357.29 g/mol
LogP4.07
Rot. Bonds9

About 5-bromo-2-[5-(diethylamino)pentan-2-ylamino]benzoic acid

5-bromo-2-[5-(diethylamino)pentan-2-ylamino]benzoic acid (PubChem CID 114895437) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is 5-bromo-2-[5-(diethylamino)pentan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[5-(diethylamino)pentan-2-ylamino]benzoic acid
PubChem CID114895437
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC Name5-bromo-2-[5-(diethylamino)pentan-2-ylamino]benzoic acid
SMILESCCN(CC)CCCC(C)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C16H25BrN2O2/c1-4-19(5-2)10-6-7-12(3)18-15-9-8-13(17)11-14(15)16(20)21/h8-9,11-12,18H,4-7,10H2,1-3H3,(H,20,21)
InChIKeyRPVWQTQOPGKXDH-UHFFFAOYSA-N
XLogP4.07
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid
CID 114895909
4-N-(4-bromo-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 43082229
5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid
CID 114895457
4-[5-(diethylamino)pentan-2-ylamino]-2-methylbenzoic acid
CID 81273545
5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid
CID 114895417
4-N-(7-bromoquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid
CID 21150567
5-amino-2-(hexan-2-ylamino)benzoic acid
CID 62200465
(4S)-4-N-(6-bromoquinazolin-2-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 129385047
5-bromo-2-[[ethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62072477
5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid
CID 62072988
5-amino-2-(octan-2-ylamino)benzoic acid
CID 61478878
2-amino-3-[5-(diethylamino)pentan-2-ylamino]benzamide
CID 115544390

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[5-(diethylamino)pentan-2-ylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[5-(diethylamino)pentan-2-ylamino]benzoic acid (CID 114895437) is 5-bromo-2-[5-(diethylamino)pentan-2-ylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[5-(diethylamino)pentan-2-ylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[5-(diethylamino)pentan-2-ylamino]benzoic acid is CCN(CC)CCCC(C)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[5-(diethylamino)pentan-2-ylamino]benzoic acid?
The InChIKey is RPVWQTQOPGKXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-4-19(5-2)10-6-7-12(3)18-15-9-8-13(17)11-14(15)16(20)21/h8-9,11-12,18H,4-7,10H2,1-3H3,(H,20,21).
What are the key properties of 5-bromo-2-[5-(diethylamino)pentan-2-ylamino]benzoic acid?
5-bromo-2-[5-(diethylamino)pentan-2-ylamino]benzoic acid has a molecular weight of 357.29 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[5-(diethylamino)pentan-2-ylamino]benzoic acid is sourced from PubChem (CID 114895437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).