5-[(1R)-1-aminobutyl]-2-bromoaniline

C10H15BrN2 — CID 131106140

IUPAC5-[(1R)-1-aminobutyl]-2-bromoaniline
SMILESCCC[C@@H](N)c1ccc(Br)c(N)c1
InChIInChI=1S/C10H15BrN2/c1-2-3-9(12)7-4-5-8(11)10(13)6-7/h4-6,9H,2-3,12-13H2,1H3/t9-/m1/s1
InChIKeyTVEFQZTUYJTJOG-SECBINFHSA-N
MW243.15 g/mol
LogP2.83
Rot. Bonds3

About 5-[(1R)-1-aminobutyl]-2-bromoaniline

5-[(1R)-1-aminobutyl]-2-bromoaniline (PubChem CID 131106140) has the molecular formula C10H15BrN2 and a molecular weight of 243.15 g/mol. Its IUPAC name is 5-[(1R)-1-aminobutyl]-2-bromoaniline.

Molecular Properties

Compound Name5-[(1R)-1-aminobutyl]-2-bromoaniline
PubChem CID131106140
Molecular FormulaC10H15BrN2
Molecular Weight243.15 g/mol
Exact Mass242.04
IUPAC Name5-[(1R)-1-aminobutyl]-2-bromoaniline
SMILESCCC[C@@H](N)c1ccc(Br)c(N)c1
InChIInChI=1S/C10H15BrN2/c1-2-3-9(12)7-4-5-8(11)10(13)6-7/h4-6,9H,2-3,12-13H2,1H3/t9-/m1/s1
InChIKeyTVEFQZTUYJTJOG-SECBINFHSA-N
XLogP2.83
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.15
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3,4-dibromophenyl)butan-1-amine
CID 130739510
(1R)-1-(3,4-dibromophenyl)butan-1-amine
CID 130673463
5-[(1S)-1-aminopropyl]-2-bromoaniline
CID 130649492
(1S)-1-(4-bromo-3-fluorophenyl)butan-1-amine
CID 130730633
(1R)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79021010
1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79016413
(1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79020953
1-[4-bromo-3-(trifluoromethyl)phenyl]butan-1-amine
CID 114982015
5-[(1S)-1-aminobutyl]-2-bromobenzonitrile
CID 130673893
4-[(1R)-1-aminobutyl]-2-bromophenol;hydrochloride
CID 171204277
(1S)-1-(3,4-dibromophenyl)hexan-1-amine
CID 171235073
4-[(1S)-1-aminobutyl]aniline;dihydrochloride
CID 53484663

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-aminobutyl]-2-bromoaniline?
The IUPAC name of 5-[(1R)-1-aminobutyl]-2-bromoaniline (CID 131106140) is 5-[(1R)-1-aminobutyl]-2-bromoaniline.
What is the SMILES notation for 5-[(1R)-1-aminobutyl]-2-bromoaniline?
The canonical SMILES for 5-[(1R)-1-aminobutyl]-2-bromoaniline is CCC[C@@H](N)c1ccc(Br)c(N)c1.
What is the InChIKey of 5-[(1R)-1-aminobutyl]-2-bromoaniline?
The InChIKey is TVEFQZTUYJTJOG-SECBINFHSA-N. The full InChI is InChI=1S/C10H15BrN2/c1-2-3-9(12)7-4-5-8(11)10(13)6-7/h4-6,9H,2-3,12-13H2,1H3/t9-/m1/s1.
What are the key properties of 5-[(1R)-1-aminobutyl]-2-bromoaniline?
5-[(1R)-1-aminobutyl]-2-bromoaniline has a molecular weight of 243.15 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-aminobutyl]-2-bromoaniline is sourced from PubChem (CID 131106140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).