(2S)-2-[2-(aminomethyl)-3-bromoanilino]-3-methylbutan-1-ol

C12H19BrN2O — CID 114986435

IUPAC(2S)-2-[2-(aminomethyl)-3-bromoanilino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)Nc1cccc(Br)c1CN
InChIInChI=1S/C12H19BrN2O/c1-8(2)12(7-16)15-11-5-3-4-10(13)9(11)6-14/h3-5,8,12,15-16H,6-7,14H2,1-2H3/t12-/m1/s1
InChIKeyRPVXACUMYXPGPU-GFCCVEGCSA-N
MW287.20 g/mol
LogP2.34
Rot. Bonds5

About (2S)-2-[2-(aminomethyl)-3-bromoanilino]-3-methylbutan-1-ol

(2S)-2-[2-(aminomethyl)-3-bromoanilino]-3-methylbutan-1-ol (PubChem CID 114986435) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is (2S)-2-[2-(aminomethyl)-3-bromoanilino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[2-(aminomethyl)-3-bromoanilino]-3-methylbutan-1-ol
PubChem CID114986435
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name(2S)-2-[2-(aminomethyl)-3-bromoanilino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)Nc1cccc(Br)c1CN
InChIInChI=1S/C12H19BrN2O/c1-8(2)12(7-16)15-11-5-3-4-10(13)9(11)6-14/h3-5,8,12,15-16H,6-7,14H2,1-2H3/t12-/m1/s1
InChIKeyRPVXACUMYXPGPU-GFCCVEGCSA-N
XLogP2.34
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[2-(aminomethyl)-3-fluoroanilino]-3-methylbutan-1-ol
CID 79517811
[2-bromo-6-(3-methylbutan-2-ylamino)phenyl]methanol
CID 115929258
2-[4-(aminomethyl)-2,3-difluoroanilino]-3-methylbutan-1-ol
CID 114017625
2-(aminomethyl)-3-bromo-N-tert-butylaniline
CID 114879629
2-(2-fluoroanilino)-3-methylbutan-1-ol
CID 61317704
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid
CID 79250086
2-[4-(aminomethyl)-3-bromoanilino]-3-methylbutan-1-ol
CID 107274980
2-[[6-(aminomethyl)-2-pyridinyl]amino]-3-methylbutan-1-ol
CID 79254007
2-bromo-N-(2-methylpentan-3-yl)aniline
CID 43762620
3-[3-bromo-2-(hydroxymethyl)anilino]butanamide
CID 115929266
2-[2-(aminomethyl)-4-chloroanilino]-3-methylbutan-1-ol
CID 79254831
(2S)-2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol
CID 79247969

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(aminomethyl)-3-bromoanilino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[2-(aminomethyl)-3-bromoanilino]-3-methylbutan-1-ol (CID 114986435) is (2S)-2-[2-(aminomethyl)-3-bromoanilino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[2-(aminomethyl)-3-bromoanilino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[2-(aminomethyl)-3-bromoanilino]-3-methylbutan-1-ol is CC(C)[C@@H](CO)Nc1cccc(Br)c1CN.
What is the InChIKey of (2S)-2-[2-(aminomethyl)-3-bromoanilino]-3-methylbutan-1-ol?
The InChIKey is RPVXACUMYXPGPU-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-8(2)12(7-16)15-11-5-3-4-10(13)9(11)6-14/h3-5,8,12,15-16H,6-7,14H2,1-2H3/t12-/m1/s1.
What are the key properties of (2S)-2-[2-(aminomethyl)-3-bromoanilino]-3-methylbutan-1-ol?
(2S)-2-[2-(aminomethyl)-3-bromoanilino]-3-methylbutan-1-ol has a molecular weight of 287.20 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(aminomethyl)-3-bromoanilino]-3-methylbutan-1-ol is sourced from PubChem (CID 114986435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).