1-(2-amino-4-bromoanilino)-3-chloropropan-2-ol

C9H12BrClN2O — CID 170856792

IUPAC1-(2-amino-4-bromoanilino)-3-chloropropan-2-ol
SMILESNc1cc(Br)ccc1NCC(O)CCl
InChIInChI=1S/C9H12BrClN2O/c10-6-1-2-9(8(12)3-6)13-5-7(14)4-11/h1-3,7,13-14H,4-5,12H2
InChIKeyGKHCOARRHPDRTC-UHFFFAOYSA-N
MW279.56 g/mol
LogP2.04
Rot. Bonds4

About 1-(2-amino-4-bromoanilino)-3-chloropropan-2-ol

1-(2-amino-4-bromoanilino)-3-chloropropan-2-ol (PubChem CID 170856792) has the molecular formula C9H12BrClN2O and a molecular weight of 279.56 g/mol. Its IUPAC name is 1-(2-amino-4-bromoanilino)-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-(2-amino-4-bromoanilino)-3-chloropropan-2-ol
PubChem CID170856792
Molecular FormulaC9H12BrClN2O
Molecular Weight279.56 g/mol
Exact Mass277.98
IUPAC Name1-(2-amino-4-bromoanilino)-3-chloropropan-2-ol
SMILESNc1cc(Br)ccc1NCC(O)CCl
InChIInChI=1S/C9H12BrClN2O/c10-6-1-2-9(8(12)3-6)13-5-7(14)4-11/h1-3,7,13-14H,4-5,12H2
InChIKeyGKHCOARRHPDRTC-UHFFFAOYSA-N
XLogP2.04
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.56
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-bromoanilino)-1-phenylethanol
CID 43498872
1-(2-bromo-4-chloroanilino)-3-chloropropan-2-ol
CID 168640629
4-bromo-1-N-ethylbenzene-1,2-diamine
CID 11816737
3-(2-amino-4-chloroanilino)propane-1,2-diol
CID 66176123
2-(2-amino-4-bromoanilino)acetic acid
CID 62253312
1-(2-bromo-4-propan-2-ylanilino)-3-chloropropan-2-ol
CID 168636569
N-(2-amino-4-bromophenyl)-2-chloroacetamide
CID 66911433
4-bromo-1-N-(2-ethylhexyl)benzene-1,2-diamine
CID 107819769
3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168636294
3-(4-bromo-2-fluoroanilino)propane-1,2-diol
CID 76891707
4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine
CID 106182111
3-(2,5-dibromoanilino)propane-1,2-diol
CID 76904670

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-bromoanilino)-3-chloropropan-2-ol?
The IUPAC name of 1-(2-amino-4-bromoanilino)-3-chloropropan-2-ol (CID 170856792) is 1-(2-amino-4-bromoanilino)-3-chloropropan-2-ol.
What is the SMILES notation for 1-(2-amino-4-bromoanilino)-3-chloropropan-2-ol?
The canonical SMILES for 1-(2-amino-4-bromoanilino)-3-chloropropan-2-ol is Nc1cc(Br)ccc1NCC(O)CCl.
What is the InChIKey of 1-(2-amino-4-bromoanilino)-3-chloropropan-2-ol?
The InChIKey is GKHCOARRHPDRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN2O/c10-6-1-2-9(8(12)3-6)13-5-7(14)4-11/h1-3,7,13-14H,4-5,12H2.
What are the key properties of 1-(2-amino-4-bromoanilino)-3-chloropropan-2-ol?
1-(2-amino-4-bromoanilino)-3-chloropropan-2-ol has a molecular weight of 279.56 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-bromoanilino)-3-chloropropan-2-ol is sourced from PubChem (CID 170856792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).